1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide

C12H15N3O — CID 141155324

IUPAC1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide
SMILESNC(=O)N1CCC2NC3C=CC=CC3=C2C1
InChIInChI=1S/C12H15N3O/c13-12(16)15-6-5-11-9(7-15)8-3-1-2-4-10(8)14-11/h1-4,10-11,14H,5-7H2,(H2,13,16)
InChIKeyTVSIHPWGGSMLRF-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.53
Rot. Bonds

About 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide

1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide (PubChem CID 141155324) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide.

Molecular Properties

Compound Name1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide
PubChem CID141155324
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide
SMILESNC(=O)N1CCC2NC3C=CC=CC3=C2C1
InChIInChI=1S/C12H15N3O/c13-12(16)15-6-5-11-9(7-15)8-3-1-2-4-10(8)14-11/h1-4,10-11,14H,5-7H2,(H2,13,16)
InChIKeyTVSIHPWGGSMLRF-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(3R,4aR)-3-cyclohexa-1,3-dien-1-yl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-1-one
CID 137295451
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2,3,4,4a,5,8-Hexahydropyrido[1,2-c]pyrimidin-1-one
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3-piperidin-4-yl-4,5-dihydro-1H-benzimidazol-2-one
CID 69172167
1,3,4,4a,5,5a-Hexahydropyrido[4,3-b]indole-2-carboxylic acid
CID 69851040
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Frequently Asked Questions

What is the IUPAC name of 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide?
The IUPAC name of 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide (CID 141155324) is 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide.
What is the SMILES notation for 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide?
The canonical SMILES for 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide is NC(=O)N1CCC2NC3C=CC=CC3=C2C1.
What is the InChIKey of 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide?
The InChIKey is TVSIHPWGGSMLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-12(16)15-6-5-11-9(7-15)8-3-1-2-4-10(8)14-11/h1-4,10-11,14H,5-7H2,(H2,13,16).
What are the key properties of 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide?
1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide has a molecular weight of 217.27 g/mol, XLogP of 0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,4a,5,5a-hexahydropyrido[4,3-b]indole-2-carboxamide is sourced from PubChem (CID 141155324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).