(2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide

C26H34N4O4S — CID 92710468

IUPAC(2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)[C@@H]2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)c(C)c1
InChIInChI=1S/C26H34N4O4S/c1-5-28(6-2)21-9-11-23(18(3)15-21)27-26(32)25-17-20-16-22(10-12-24(20)30(25)19(4)31)35(33,34)29-13-7-8-14-29/h9-12,15-16,25H,5-8,13-14,17H2,1-4H3,(H,27,32)/t25-/m0/s1
InChIKeyOUZSYSCNMXZARM-VWLOTQADSA-N
MW498.65 g/mol
LogP3.54
Rot. Bonds7

About (2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide

(2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide (PubChem CID 92710468) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
PubChem CID92710468
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name(2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)[C@@H]2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)c(C)c1
InChIInChI=1S/C26H34N4O4S/c1-5-28(6-2)21-9-11-23(18(3)15-21)27-26(32)25-17-20-16-22(10-12-24(20)30(25)19(4)31)35(33,34)29-13-7-8-14-29/h9-12,15-16,25H,5-8,13-14,17H2,1-4H3,(H,27,32)/t25-/m0/s1
InChIKeyOUZSYSCNMXZARM-VWLOTQADSA-N
XLogP3.54
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-(2-fluorophenyl)-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956540
(2R)-N-(4-acetamidophenyl)-1-acetyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710467
1-acetyl-N-(4-methylphenyl)-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956590
1-acetyl-N-propan-2-yl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956438
1-acetyl-N-(4-ethoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956431
1-acetyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 20888370
1-acetyl-N-(3-methylphenyl)-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956591
1-acetyl-N-(5-methyl-1,2-oxazol-3-yl)-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956578
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-4-carboxamide
CID 20901933
(2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710579
1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956504
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 (2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide (CID 92710468) is (2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide is CCN(CC)c1ccc(NC(=O)[C@@H]2Cc3cc(S(=O)(=O)N4CCCC4)ccc3N2C(C)=O)c(C)c1.
What is the InChIKey of (2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?
The InChIKey is OUZSYSCNMXZARM-VWLOTQADSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-5-28(6-2)21-9-11-23(18(3)15-21)27-26(32)25-17-20-16-22(10-12-24(20)30(25)19(4)31)35(33,34)29-13-7-8-14-29/h9-12,15-16,25H,5-8,13-14,17H2,1-4H3,(H,27,32)/t25-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?
(2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[4-(diethylamino)-2-methylphenyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 92710468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).