N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide

C21H31N3O4S — CID 46344563

IUPACN-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
SMILESCCCCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(=O)CC
InChIInChI=1S/C21H31N3O4S/c1-3-5-11-22-21(26)19-15-16-14-17(9-10-18(16)24(19)20(25)4-2)29(27,28)23-12-7-6-8-13-23/h9-10,14,19H,3-8,11-13,15H2,1-2H3,(H,22,26)
InChIKeyAFFYMHGZCWLCMQ-UHFFFAOYSA-N
MW421.56 g/mol
LogP2.45
Rot. Bonds7

About N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide

N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide (PubChem CID 46344563) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
PubChem CID46344563
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
SMILESCCCCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(=O)CC
InChIInChI=1S/C21H31N3O4S/c1-3-5-11-22-21(26)19-15-16-14-17(9-10-18(16)24(19)20(25)4-2)29(27,28)23-12-7-6-8-13-23/h9-10,14,19H,3-8,11-13,15H2,1-2H3,(H,22,26)
InChIKeyAFFYMHGZCWLCMQ-UHFFFAOYSA-N
XLogP2.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 46344548
(2R)-5-piperidin-1-ylsulfonyl-1-propanoyl-N-(thiophen-2-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 92725524
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 92725537
(2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710579
1-acetyl-N-(3-propan-2-yloxypropyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956463
1-acetyl-N-(2-morpholin-4-ylethyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956465
1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-morpholin-4-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956667
(2S)-1-acetyl-N-[2-[benzyl(methyl)amino]ethyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710486
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
1-acetyl-N-propan-2-yl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956438
1-acetyl-N-[(5-methylfuran-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956585
1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 20956780

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide?
The IUPAC name of N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide (CID 46344563) is N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide is CCCCNC(=O)C1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(=O)CC.
What is the InChIKey of N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide?
The InChIKey is AFFYMHGZCWLCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-3-5-11-22-21(26)19-15-16-14-17(9-10-18(16)24(19)20(25)4-2)29(27,28)23-12-7-6-8-13-23/h9-10,14,19H,3-8,11-13,15H2,1-2H3,(H,22,26).
What are the key properties of N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide?
N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 46344563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).