1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide

C21H31N3O5S — CID 20956463

IUPAC1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCCCOC(C)C
InChIInChI=1S/C21H31N3O5S/c1-15(2)29-12-6-9-22-21(26)20-14-17-13-18(7-8-19(17)24(20)16(3)25)30(27,28)23-10-4-5-11-23/h7-8,13,15,20H,4-6,9-12,14H2,1-3H3,(H,22,26)
InChIKeyQVZTYRXBKVXMJM-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.68
Rot. Bonds8

About 1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide

1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide (PubChem CID 20956463) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
PubChem CID20956463
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCCCOC(C)C
InChIInChI=1S/C21H31N3O5S/c1-15(2)29-12-6-9-22-21(26)20-14-17-13-18(7-8-19(17)24(20)16(3)25)30(27,28)23-10-4-5-11-23/h7-8,13,15,20H,4-6,9-12,14H2,1-3H3,(H,22,26)
InChIKeyQVZTYRXBKVXMJM-UHFFFAOYSA-N
XLogP1.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710579
1-acetyl-N-propan-2-yl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956438
1-acetyl-N-(2-morpholin-4-ylethyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956465
(2S)-1-acetyl-N-[2-[benzyl(methyl)amino]ethyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710486
N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 46344563
1-acetyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 20888370
1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-morpholin-4-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956667
(2R)-N-(4-acetamidophenyl)-1-acetyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710467
1-acetyl-N-[(2-methoxyphenyl)methyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956571
(2S)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1R)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide
CID 92701215
(2R)-1-acetyl-5-(azepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]-2,3-dihydroindole-2-carboxamide
CID 92701218
1-acetyl-N-[(5-methylfuran-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956585

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?
The IUPAC name of 1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide (CID 20956463) is 1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide is CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2CC1C(=O)NCCCOC(C)C.
What is the InChIKey of 1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?
The InChIKey is QVZTYRXBKVXMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-15(2)29-12-6-9-22-21(26)20-14-17-13-18(7-8-19(17)24(20)16(3)25)30(27,28)23-10-4-5-11-23/h7-8,13,15,20H,4-6,9-12,14H2,1-3H3,(H,22,26).
What are the key properties of 1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?
1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 20956463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).