3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide

C21H22N4O4 — CID 74650206

IUPAC3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCC(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)C1
InChIInChI=1S/C21H22N4O4/c26-20(24-12-10-15-8-9-18(25(28)29)13-19(15)24)16-5-4-11-23(14-16)21(27)22-17-6-2-1-3-7-17/h1-3,6-9,13,16H,4-5,10-12,14H2,(H,22,27)
InChIKeyWBSNUSBUAUTSFN-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.43
Rot. Bonds3

About 3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide

3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide (PubChem CID 74650206) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
PubChem CID74650206
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCC(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)C1
InChIInChI=1S/C21H22N4O4/c26-20(24-12-10-15-8-9-18(25(28)29)13-19(15)24)16-5-4-11-23(14-16)21(27)22-17-6-2-1-3-7-17/h1-3,6-9,13,16H,4-5,10-12,14H2,(H,22,27)
InChIKeyWBSNUSBUAUTSFN-UHFFFAOYSA-N
XLogP3.43
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 37162780
4-nitro-2-[[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]methyl]phenolate
CID 9090976
(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811
4-(6-nitro-2,3-dihydroindole-1-carbonyl)-1-phenylpyrrolidin-2-one
CID 110427289
[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37161630
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide;hydrochloride
CID 119411060
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
(3R)-N-phenyl-1-[1-(phenylcarbamoyl)piperidine-4-carbonyl]piperidine-3-carboxamide
CID 34568694
4-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 55502038
N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110354585
N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2897905
1-[(3R)-1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3-dihydroindole-6-carbonitrile
CID 100663327

Frequently Asked Questions

What is the IUPAC name of 3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide (CID 74650206) is 3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide is O=C(Nc1ccccc1)N1CCCC(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)C1.
What is the InChIKey of 3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide?
The InChIKey is WBSNUSBUAUTSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-20(24-12-10-15-8-9-18(25(28)29)13-19(15)24)16-5-4-11-23(14-16)21(27)22-17-6-2-1-3-7-17/h1-3,6-9,13,16H,4-5,10-12,14H2,(H,22,27).
What are the key properties of 3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide?
3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 74650206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).