[5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C21H23N3O4 — CID 133361775

IUPAC[5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc2c1CCC2Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H23N3O4/c1-28-20-6-4-5-15-16(20)8-9-18(15)22-14-7-10-19(24(26)27)17(13-14)21(25)23-11-2-3-12-23/h4-7,10,13,18,22H,2-3,8-9,11-12H2,1H3
InChIKeyMCQSSLMGRINKQL-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.94
Rot. Bonds5

About [5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133361775) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID133361775
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc2c1CCC2Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H23N3O4/c1-28-20-6-4-5-15-16(20)8-9-18(15)22-14-7-10-19(24(26)27)17(13-14)21(25)23-11-2-3-12-23/h4-7,10,13,18,22H,2-3,8-9,11-12H2,1H3
InChIKeyMCQSSLMGRINKQL-UHFFFAOYSA-N
XLogP3.94
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-N-(4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133361598
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol
CID 133428062
[5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 60527157
[4-(hydroxymethyl)piperidin-1-yl]-[5-(methylamino)-2-nitrophenyl]methanone
CID 62185876
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
CID 122050224
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122049615
[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
CID 89044199

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 133361775) is [5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is COc1cccc2c1CCC2Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1.
What is the InChIKey of [5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is MCQSSLMGRINKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-20-6-4-5-15-16(20)8-9-18(15)22-14-7-10-19(24(26)27)17(13-14)21(25)23-11-2-3-12-23/h4-7,10,13,18,22H,2-3,8-9,11-12H2,1H3.
What are the key properties of [5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 381.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133361775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).