1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide

C23H28N4O4S — CID 20956780

IUPAC1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2CC1C(=O)NCc1cccnc1
InChIInChI=1S/C23H28N4O4S/c1-17(28)27-21-9-8-20(32(30,31)26-11-4-2-3-5-12-26)13-19(21)14-22(27)23(29)25-16-18-7-6-10-24-15-18/h6-10,13,15,22H,2-5,11-12,14,16H2,1H3,(H,25,29)
InChIKeyWPUKVEXMYNDLKX-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.24
Rot. Bonds5

About 1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide

1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide (PubChem CID 20956780) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide
PubChem CID20956780
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2CC1C(=O)NCc1cccnc1
InChIInChI=1S/C23H28N4O4S/c1-17(28)27-21-9-8-20(32(30,31)26-11-4-2-3-5-12-26)13-19(21)14-22(27)23(29)25-16-18-7-6-10-24-15-18/h6-10,13,15,22H,2-5,11-12,14,16H2,1H3,(H,25,29)
InChIKeyWPUKVEXMYNDLKX-UHFFFAOYSA-N
XLogP2.24
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956504
1-acetyl-N-[(3-chlorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956401
1-acetyl-N-[(2-methoxyphenyl)methyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956571
(2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710579
1-acetyl-N-[(5-methylfuran-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956585
(2S)-1-acetyl-N-[2-[benzyl(methyl)amino]ethyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710486
1-acetyl-N-propan-2-yl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956438
1-acetyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 20888370
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 92725537
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 30859107
(2R)-N-(4-acetamidophenyl)-1-acetyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710467
1-acetyl-N-(2-morpholin-4-ylethyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956465

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide?
The IUPAC name of 1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide (CID 20956780) is 1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for 1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for 1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide is CC(=O)N1c2ccc(S(=O)(=O)N3CCCCCC3)cc2CC1C(=O)NCc1cccnc1.
What is the InChIKey of 1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide?
The InChIKey is WPUKVEXMYNDLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-17(28)27-21-9-8-20(32(30,31)26-11-4-2-3-5-12-26)13-19(21)14-22(27)23(29)25-16-18-7-6-10-24-15-18/h6-10,13,15,22H,2-5,11-12,14,16H2,1H3,(H,25,29).
What are the key properties of 1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide?
1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 20956780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).