tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate

C17H21ClN2O2 — CID 131847736

IUPACtert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2cc3ccc(Cl)cc3n2C1
InChIInChI=1S/C17H21ClN2O2/c1-17(2,3)22-16(21)19-13-6-7-14-8-11-4-5-12(18)9-15(11)20(14)10-13/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,19,21)
InChIKeyVRCKZLDSNMRZAY-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.13
Rot. Bonds1

About tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate

tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate (PubChem CID 131847736) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate
PubChem CID131847736
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Nametert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2cc3ccc(Cl)cc3n2C1
InChIInChI=1S/C17H21ClN2O2/c1-17(2,3)22-16(21)19-13-6-7-14-8-11-4-5-12(18)9-15(11)20(14)10-13/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,19,21)
InChIKeyVRCKZLDSNMRZAY-UHFFFAOYSA-N
XLogP4.13
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-1H,2H,3H,4H-pyrazino[1,2-a]indole
CID 21868720
1-({1-[(4-Chlorophenyl)methyl]-1H-indol-2-YL}methyl)-N-cyclopropylpiperidine-4-carboxamide
CID 44522265
2-acetyl-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 10496241
tert-butyl (2S)-2-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]pyrrolidine-1-carboxylate
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1-[(1-benzyl-1H-indol-2-yl)methyl]-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 16033113
Ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11234128
Ethyl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11486060
tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-chloro-1H-indol-3-yl)ethyl]carbamate
CID 54584699
tert-butyl N-[2-(6-chloro-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate
CID 54585673
Ethyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888013
Ethyl 6-chloro-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888151
Ethyl 1-benzyl-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate?
The IUPAC name of tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate (CID 131847736) is tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate is CC(C)(C)OC(=O)NC1CCc2cc3ccc(Cl)cc3n2C1.
What is the InChIKey of tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate?
The InChIKey is VRCKZLDSNMRZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-17(2,3)22-16(21)19-13-6-7-14-8-11-4-5-12(18)9-15(11)20(14)10-13/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate?
tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate has a molecular weight of 320.82 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl)carbamate is sourced from PubChem (CID 131847736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).