tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C86H102ClN13O6 — CID 160530423

IUPACtert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC.C.C.CC(C#N)c1cn(C(=O)OC(C)(C)C)c2ccccc12.CC(C)(C)OC(=O)n1cc(CC#N)c2ccccc21.CC(CN)c1cn(C(=O)OC(C)(C)C)c2ccccc12.CC1CNCc2[nH]c3ccccc3c21.Cc1cncc2[nH]c3c(N)cc(Cl)cc3c12.Cc1cncc2[nH]c3ccccc3c12
InChIInChI=1S/C16H22N2O2.C16H18N2O2.C15H16N2O2.C12H10ClN3.C12H14N2.C12H10N2.3CH4/c2*1-11(9-17)13-10-18(15(19)20-16(2,3)4)14-8-6-5-7-12(13)14;1-15(2,3)19-14(18)17-10-11(8-9-16)12-6-4-5-7-13(12)17;1-6-4-15-5-10-11(6)8-2-7(13)3-9(14)12(8)16-10;2*1-8-6-13-7-11-12(8)9-4-2-3-5-10(9)14-11;;;/h5-8,10-11H,9,17H2,1-4H3;5-8,10-11H,1-4H3;4-7,10H,8H2,1-3H3;2-5,16H,14H2,1H3;2-5,8,13-14H,6-7H2,1H3;2-7,14H,1H3;3*1H4
InChIKeyQVLQGLRGFFJGAM-UHFFFAOYSA-N
MW1449.30 g/mol
LogP21.60
Rot. Bonds4

About tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 160530423) has the molecular formula C86H102ClN13O6 and a molecular weight of 1449.30 g/mol. Its IUPAC name is tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Nametert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID160530423
Molecular FormulaC86H102ClN13O6
Molecular Weight1449.30 g/mol
Exact Mass1447.78
IUPAC Nametert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC.C.C.CC(C#N)c1cn(C(=O)OC(C)(C)C)c2ccccc12.CC(C)(C)OC(=O)n1cc(CC#N)c2ccccc21.CC(CN)c1cn(C(=O)OC(C)(C)C)c2ccccc12.CC1CNCc2[nH]c3ccccc3c21.Cc1cncc2[nH]c3c(N)cc(Cl)cc3c12.Cc1cncc2[nH]c3ccccc3c12
InChIInChI=1S/C16H22N2O2.C16H18N2O2.C15H16N2O2.C12H10ClN3.C12H14N2.C12H10N2.3CH4/c2*1-11(9-17)13-10-18(15(19)20-16(2,3)4)14-8-6-5-7-12(13)14;1-15(2,3)19-14(18)17-10-11(8-9-16)12-6-4-5-7-13(12)17;1-6-4-15-5-10-11(6)8-2-7(13)3-9(14)12(8)16-10;2*1-8-6-13-7-11-12(8)9-4-2-3-5-10(9)14-11;;;/h5-8,10-11H,9,17H2,1-4H3;5-8,10-11H,1-4H3;4-7,10H,8H2,1-3H3;2-5,16H,14H2,1H3;2-5,8,13-14H,6-7H2,1H3;2-7,14H,1H3;3*1H4
InChIKeyQVLQGLRGFFJGAM-UHFFFAOYSA-N
XLogP21.60
TPSA278.49 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001449.30
LogP ≤ 521.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

(3S)-N-(6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-yl)-4-(2-oxo-2-piperidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-(cyclohexylamino)-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 157128012
tert-butyl N-[4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]cyclohexyl]carbamate;1-(4-chlorophenyl)-3-piperidin-4-ylpyrrolo[2,3-c]pyridine;4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]cyclohexan-1-amine
CID 157802517
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-oxo-2-(pyridin-3-ylamino)ethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 159029228
tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)-6-fluoroindole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 159199213
(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[2-(methylamino)-2-oxoethyl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethyl-4-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]morpholine-3-carboxamide;(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[ethyl(methyl)amino]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide
CID 159561151
tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 159992994
tert-butyl 6-chloro-3-(cyanomethyl)pyrrolo[3,2-b]pyridine-1-carboxylate;tert-butyl 6-chloro-3-(2-cyanopropan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-methylpropanenitrile;(6-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl-trimethylazanium;iodide
CID 162054167
tert-butyl 6-(2-amino-1-phenylethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[cyano(phenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-(1-phenylbutyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-(1-phenylpropyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;2-phenylacetonitrile;6-(1-phenylbutyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine
CID 164176418
tert-butyl 4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidine-1-carboxylate;4-chloro-7-[(3S)-3-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-1H-indole-3-carbonitrile
CID 176119549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 160530423) is tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is C.C.C.CC(C#N)c1cn(C(=O)OC(C)(C)C)c2ccccc12.CC(C)(C)OC(=O)n1cc(CC#N)c2ccccc21.CC(CN)c1cn(C(=O)OC(C)(C)C)c2ccccc12.CC1CNCc2[nH]c3ccccc3c21.Cc1cncc2[nH]c3c(N)cc(Cl)cc3c12.Cc1cncc2[nH]c3ccccc3c12.
What is the InChIKey of tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is QVLQGLRGFFJGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.C16H18N2O2.C15H16N2O2.C12H10ClN3.C12H14N2.C12H10N2.3CH4/c2*1-11(9-17)13-10-18(15(19)20-16(2,3)4)14-8-6-5-7-12(13)14;1-15(2,3)19-14(18)17-10-11(8-9-16)12-6-4-5-7-13(12)17;1-6-4-15-5-10-11(6)8-2-7(13)3-9(14)12(8)16-10;2*1-8-6-13-7-11-12(8)9-4-2-3-5-10(9)14-11;;;/h5-8,10-11H,9,17H2,1-4H3;5-8,10-11H,1-4H3;4-7,10H,8H2,1-3H3;2-5,16H,14H2,1H3;2-5,8,13-14H,6-7H2,1H3;2-7,14H,1H3;3*1H4.
What are the key properties of tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 1449.30 g/mol, XLogP of 21.60, 4 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-aminopropan-2-yl)indole-1-carboxylate;tert-butyl 3-(1-cyanoethyl)indole-1-carboxylate;tert-butyl 3-(cyanomethyl)indole-1-carboxylate;6-chloro-4-methyl-9H-pyrido[3,4-b]indol-8-amine;methane;4-methyl-9H-pyrido[3,4-b]indole;4-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 160530423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).