tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole

C49H70N6O4 — CID 161148712

IUPACtert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1.[3H]n1c2c(c3ccccc31)CCN(C(=O)OC(C)(C)C)C2.[3H]n1c2c(c3ccccc31)CCNC2
InChIInChI=1S/2C16H20N2O2.C11H12N2.3C2H6/c2*1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;3*1-2/h2*4-7,17H,8-10H2,1-3H3;1-4,12-13H,5-7H2;3*1-2H3/i/hT2
InChIKeyUOJWACPKUQXLOX-PWCQTSIFSA-N
MW811.15 g/mol
LogP11.81
Rot. Bonds

About tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole

tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole (PubChem CID 161148712) has the molecular formula C49H70N6O4 and a molecular weight of 811.15 g/mol. Its IUPAC name is tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Nametert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole
PubChem CID161148712
Molecular FormulaC49H70N6O4
Molecular Weight811.15 g/mol
Exact Mass810.56
IUPAC Nametert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1.[3H]n1c2c(c3ccccc31)CCN(C(=O)OC(C)(C)C)C2.[3H]n1c2c(c3ccccc31)CCNC2
InChIInChI=1S/2C16H20N2O2.C11H12N2.3C2H6/c2*1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;3*1-2/h2*4-7,17H,8-10H2,1-3H3;1-4,12-13H,5-7H2;3*1-2H3/i/hT2
InChIKeyUOJWACPKUQXLOX-PWCQTSIFSA-N
XLogP11.81
TPSA118.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.15
LogP ≤ 511.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole with MolForge

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Related Compounds

Ochrolifuanine A
CID 215338
Usambarine
CID 442121
Brevianamide S
CID 71480278
tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11607291
tert-butyl N-[(2R)-1-[[(2R,5R,11bS)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11607292
tert-butyl N-[(2S)-1-[[(2R,5R,11bS)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11621814
tert-butyl N-[(2R)-1-[[(2S,5S,11bR)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11700447
tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11707484
tert-butyl N-[(2R)-1-[[(2R,5R,11bS)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11714635
tert-butyl N-[(2R)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11714636
2-[10-(1,3,4,9-Tetrahydropyrido[3,4-b]indol-2-yl)decyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46223107
tert-butyl (3S)-3-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylcarbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 118717429

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The IUPAC name of tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole (CID 161148712) is tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole is CC.CC.CC.CC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1.[3H]n1c2c(c3ccccc31)CCN(C(=O)OC(C)(C)C)C2.[3H]n1c2c(c3ccccc31)CCNC2.
What is the InChIKey of tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole?
The InChIKey is UOJWACPKUQXLOX-PWCQTSIFSA-N. The full InChI is InChI=1S/2C16H20N2O2.C11H12N2.3C2H6/c2*1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18;1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;3*1-2/h2*4-7,17H,8-10H2,1-3H3;1-4,12-13H,5-7H2;3*1-2H3/i/hT2.
What are the key properties of tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole?
tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole has a molecular weight of 811.15 g/mol, XLogP of 11.81, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;tert-butyl 9-tritio-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate;ethane;9-tritio-1,2,3,4-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 161148712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).