N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C21H23N5O — CID 119850811

IUPACN-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc(-n2cnc3ccccc32)nc1)C1CC2CCCCC2N1
InChIInChI=1S/C21H23N5O/c27-21(18-11-14-5-1-2-6-16(14)25-18)24-15-9-10-20(22-12-15)26-13-23-17-7-3-4-8-19(17)26/h3-4,7-10,12-14,16,18,25H,1-2,5-6,11H2,(H,24,27)
InChIKeySYTHUULDPNSGMB-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.28
Rot. Bonds3

About N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119850811) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119850811
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC NameN-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc(-n2cnc3ccccc32)nc1)C1CC2CCCCC2N1
InChIInChI=1S/C21H23N5O/c27-21(18-11-14-5-1-2-6-16(14)25-18)24-15-9-10-20(22-12-15)26-13-23-17-7-3-4-8-19(17)26/h3-4,7-10,12-14,16,18,25H,1-2,5-6,11H2,(H,24,27)
InChIKeySYTHUULDPNSGMB-UHFFFAOYSA-N
XLogP3.28
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119850811) is N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(Nc1ccc(-n2cnc3ccccc32)nc1)C1CC2CCCCC2N1.
What is the InChIKey of N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is SYTHUULDPNSGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c27-21(18-11-14-5-1-2-6-16(14)25-18)24-15-9-10-20(22-12-15)26-13-23-17-7-3-4-8-19(17)26/h3-4,7-10,12-14,16,18,25H,1-2,5-6,11H2,(H,24,27).
What are the key properties of N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119850811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).