1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C24H25ClN6O2S — CID 56510321

IUPAC1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H25ClN6O2S/c1-34-24-27-28-29-31(24)19-10-5-9-18(14-19)26-22(32)21-13-15-6-2-3-11-20(15)30(21)23(33)16-7-4-8-17(25)12-16/h4-5,7-10,12,14-15,20-21H,2-3,6,11,13H2,1H3,(H,26,32)
InChIKeySBEZLTASLVBYQA-UHFFFAOYSA-N
MW497.02 g/mol
LogP4.45
Rot. Bonds5

About 1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 56510321) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID56510321
Molecular FormulaC24H25ClN6O2S
Molecular Weight497.02 g/mol
Exact Mass496.14
IUPAC Name1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H25ClN6O2S/c1-34-24-27-28-29-31(24)19-10-5-9-18(14-19)26-22(32)21-13-15-6-2-3-11-20(15)30(21)23(33)16-7-4-8-17(25)12-16/h4-5,7-10,12,14-15,20-21H,2-3,6,11,13H2,1H3,(H,26,32)
InChIKeySBEZLTASLVBYQA-UHFFFAOYSA-N
XLogP4.45
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
(2S,3aS,7aS)-1-(3-chlorobenzoyl)-N-(cyclopentylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98766911
(2S,3aR,7aR)-1-(3-chlorobenzoyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124736222
4-benzamido-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperidine-1-carboxamide
CID 47033942
2-(2-chlorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]acetamide
CID 38681198
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 51078036
6-chloro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1H-indole-2-carboxamide
CID 56510585
1-(3-chlorobenzoyl)-N-piperidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119425030
4-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679629
1-(3-chlorobenzoyl)-N-(5-oxopyrrolidin-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154856551
(2S,3aR,7aR)-1-(naphthalene-2-carbonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 170265609

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of 1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 56510321) is 1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for 1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for 1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CSc1nnnn1-c1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is SBEZLTASLVBYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c1-34-24-27-28-29-31(24)19-10-5-9-18(14-19)26-22(32)21-13-15-6-2-3-11-20(15)30(21)23(33)16-7-4-8-17(25)12-16/h4-5,7-10,12,14-15,20-21H,2-3,6,11,13H2,1H3,(H,26,32).
What are the key properties of 1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 56510321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).