tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide

C28H36ClN5O3 — CID 145219005

IUPACtert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide
SMILESCn1c2c(c3cc(N4CCCC4)ccc31)CN(C(=O)OC(C)(C)C)CC2.O=CNCc1ccnc(Cl)c1
InChIInChI=1S/C21H29N3O2.C7H7ClN2O/c1-21(2,3)26-20(25)24-12-9-19-17(14-24)16-13-15(23-10-5-6-11-23)7-8-18(16)22(19)4;8-7-3-6(1-2-10-7)4-9-5-11/h7-8,13H,5-6,9-12,14H2,1-4H3;1-3,5H,4H2,(H,9,11)
InChIKeyFQADACBUYJUMHF-UHFFFAOYSA-N
MW526.08 g/mol
LogP5.05
Rot. Bonds4

About tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide

tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide (PubChem CID 145219005) has the molecular formula C28H36ClN5O3 and a molecular weight of 526.08 g/mol. Its IUPAC name is tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide.

Molecular Properties

Compound Nametert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide
PubChem CID145219005
Molecular FormulaC28H36ClN5O3
Molecular Weight526.08 g/mol
Exact Mass525.25
IUPAC Nametert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide
SMILESCn1c2c(c3cc(N4CCCC4)ccc31)CN(C(=O)OC(C)(C)C)CC2.O=CNCc1ccnc(Cl)c1
InChIInChI=1S/C21H29N3O2.C7H7ClN2O/c1-21(2,3)26-20(25)24-12-9-19-17(14-24)16-13-15(23-10-5-6-11-23)7-8-18(16)22(19)4;8-7-3-6(1-2-10-7)4-9-5-11/h7-8,13H,5-6,9-12,14H2,1-4H3;1-3,5H,4H2,(H,9,11)
InChIKeyFQADACBUYJUMHF-UHFFFAOYSA-N
XLogP5.05
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.08
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 139316741
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11717557
tert-butyl 5-methyl-7-[2-oxo-4-(2-phenylethyl)piperazin-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 67986818
tert-butyl 5-methyl-7-[2-oxo-4-(pyridin-2-ylmethoxy)-1-pyridinyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 70584723
2-[8-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688844
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 156776138
tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 66873906
tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 176755327
2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 133447766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide?
The IUPAC name of tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide (CID 145219005) is tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide.
What is the SMILES notation for tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide?
The canonical SMILES for tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide is Cn1c2c(c3cc(N4CCCC4)ccc31)CN(C(=O)OC(C)(C)C)CC2.O=CNCc1ccnc(Cl)c1.
What is the InChIKey of tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide?
The InChIKey is FQADACBUYJUMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.C7H7ClN2O/c1-21(2,3)26-20(25)24-12-9-19-17(14-24)16-13-15(23-10-5-6-11-23)7-8-18(16)22(19)4;8-7-3-6(1-2-10-7)4-9-5-11/h7-8,13H,5-6,9-12,14H2,1-4H3;1-3,5H,4H2,(H,9,11).
What are the key properties of tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide?
tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide has a molecular weight of 526.08 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-8-pyrrolidin-1-yl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;N-[(2-chloro-4-pyridinyl)methyl]formamide is sourced from PubChem (CID 145219005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).