[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone

C21H20BrN3O4 — CID 37161630

IUPAC[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C21H20BrN3O4/c22-17-4-1-15(2-5-17)20(26)23-10-7-16(8-11-23)21(27)24-12-9-14-3-6-18(25(28)29)13-19(14)24/h1-6,13,16H,7-12H2
InChIKeyCUGFSKXKOYIJJP-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.80
Rot. Bonds3

About [1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone

[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone (PubChem CID 37161630) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is [1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
PubChem CID37161630
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC Name[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C21H20BrN3O4/c22-17-4-1-15(2-5-17)20(26)23-10-7-16(8-11-23)21(27)24-12-9-14-3-6-18(25(28)29)13-19(14)24/h1-6,13,16H,7-12H2
InChIKeyCUGFSKXKOYIJJP-UHFFFAOYSA-N
XLogP3.80
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
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
1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 55483657
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 74650206
[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37161953
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
1-[1-(4-bromobenzoyl)piperidine-4-carbonyl]piperidin-4-one
CID 127269784
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 16582546
4-(6-nitro-2,3-dihydroindole-1-carbonyl)-1-phenylpyrrolidin-2-one
CID 110427289
[4-(diethylaminomethyl)phenyl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 55645791
1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119903919
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone (CID 37161630) is [1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone is O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)CC1.
What is the InChIKey of [1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone?
The InChIKey is CUGFSKXKOYIJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c22-17-4-1-15(2-5-17)20(26)23-10-7-16(8-11-23)21(27)24-12-9-14-3-6-18(25(28)29)13-19(14)24/h1-6,13,16H,7-12H2.
What are the key properties of [1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone?
[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone has a molecular weight of 458.31 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 37161630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).