(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide

C12H15N3O — CID 125219355

IUPAC(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide
SMILESNC(=O)N1c2ccccc2[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C12H15N3O/c13-12(16)15-10-4-2-1-3-8(10)9-7-14-6-5-11(9)15/h1-4,9,11,14H,5-7H2,(H2,13,16)/t9-,11-/m0/s1
InChIKeyPTJIWQVEMSZYEC-ONGXEEELSA-N
MW217.27 g/mol
LogP1.03
Rot. Bonds

About (4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide

(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide (PubChem CID 125219355) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is (4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide.

Molecular Properties

Compound Name(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide
PubChem CID125219355
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide
SMILESNC(=O)N1c2ccccc2[C@@H]2CNCC[C@@H]21
InChIInChI=1S/C12H15N3O/c13-12(16)15-10-4-2-1-3-8(10)9-7-14-6-5-11(9)15/h1-4,9,11,14H,5-7H2,(H2,13,16)/t9-,11-/m0/s1
InChIKeyPTJIWQVEMSZYEC-ONGXEEELSA-N
XLogP1.03
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl)ethanone
CID 146675585
5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole;dihydrochloride
CID 146675581
2-pyrrolidin-3-yl-3,4-dihydro-2H-quinoxaline-1-carboxamide
CID 170439364
5-ethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 146675583
5-ethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole;dihydrochloride
CID 146675582
5-(2-phenylethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 18788976
2-[(4aS,9bR)-6-bromo-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-5-yl]acetamide
CID 141339970
methyl 1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 582671
(10R,15S)-4-propan-2-yl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 21302498
(10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 21302497
3-(2-methylphenyl)piperidin-4-ol
CID 117168026
1-(2-hydroxy-3,4,4a,9a-tetrahydro-2H-pyrano[2,3-b]indol-9-yl)ethanone
CID 12009231

Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide?
The IUPAC name of (4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide (CID 125219355) is (4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide.
What is the SMILES notation for (4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide?
The canonical SMILES for (4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide is NC(=O)N1c2ccccc2[C@@H]2CNCC[C@@H]21.
What is the InChIKey of (4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide?
The InChIKey is PTJIWQVEMSZYEC-ONGXEEELSA-N. The full InChI is InChI=1S/C12H15N3O/c13-12(16)15-10-4-2-1-3-8(10)9-7-14-6-5-11(9)15/h1-4,9,11,14H,5-7H2,(H2,13,16)/t9-,11-/m0/s1.
What are the key properties of (4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide?
(4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide has a molecular weight of 217.27 g/mol, XLogP of 1.03, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-5-carboxamide is sourced from PubChem (CID 125219355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).