N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide

C20H29N3O4S — CID 49407361

IUPACN-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C1
InChIInChI=1S/C20H29N3O4S/c1-3-4-10-21-19(24)17-6-5-11-22(14-17)20(25)16-7-8-18-15(13-16)9-12-23(18)28(2,26)27/h7-8,13,17H,3-6,9-12,14H2,1-2H3,(H,21,24)
InChIKeyCNGHCTAMYHHRIM-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.78
Rot. Bonds6

About N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide

N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide (PubChem CID 49407361) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide
PubChem CID49407361
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC NameN-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C1
InChIInChI=1S/C20H29N3O4S/c1-3-4-10-21-19(24)17-6-5-11-22(14-17)20(25)16-7-8-18-15(13-16)9-12-23(18)28(2,26)27/h7-8,13,17H,3-6,9-12,14H2,1-2H3,(H,21,24)
InChIKeyCNGHCTAMYHHRIM-UHFFFAOYSA-N
XLogP1.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.78
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-butyl-1-(5-methylsulfonylthiophene-3-carbonyl)piperidine-3-carboxamide
CID 136519093
(3R)-N-butyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94010550
(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 78893652
1-benzoyl-N-octylpiperidine-3-carboxamide
CID 70028584
methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate
CID 60608356
N-butyl-1-[4-(2-methylpropanoylamino)benzoyl]piperidine-3-carboxamide
CID 46384493
N-(3-cyclopentylpropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 38857095
1-(5-bromopyridine-3-carbonyl)-N-butylpiperidine-3-carboxamide
CID 49407564
1-(4-butoxy-3-methoxybenzoyl)-N-propylpiperidine-3-carboxamide
CID 49403077
(3S)-N-butyl-1-[3-[(4-chlorobenzoyl)amino]benzoyl]piperidine-3-carboxamide
CID 92733913
(3S)-N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 92729196
[4-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119518081

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide (CID 49407361) is N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide is CCCCNC(=O)C1CCCN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)C1.
What is the InChIKey of N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide?
The InChIKey is CNGHCTAMYHHRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-3-4-10-21-19(24)17-6-5-11-22(14-17)20(25)16-7-8-18-15(13-16)9-12-23(18)28(2,26)27/h7-8,13,17H,3-6,9-12,14H2,1-2H3,(H,21,24).
What are the key properties of N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide?
N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 49407361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).