[1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone

C21H23N3O3 — CID 110626434

IUPAC[1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
SMILESCc1cccc(CN2CCCC2C(=O)N2CCc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C21H23N3O3/c1-15-4-2-5-16(12-15)14-22-10-3-6-19(22)21(25)23-11-9-17-7-8-18(24(26)27)13-20(17)23/h2,4-5,7-8,12-13,19H,3,6,9-11,14H2,1H3
InChIKeyHPGOADMZUGSZAE-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.46
Rot. Bonds4

About [1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone

[1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone (PubChem CID 110626434) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is [1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
PubChem CID110626434
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name[1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
SMILESCc1cccc(CN2CCCC2C(=O)N2CCc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C21H23N3O3/c1-15-4-2-5-16(12-15)14-22-10-3-6-19(22)21(25)23-11-9-17-7-8-18(24(26)27)13-20(17)23/h2,4-5,7-8,12-13,19H,3,6,9-11,14H2,1H3
InChIKeyHPGOADMZUGSZAE-UHFFFAOYSA-N
XLogP3.46
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.46
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

1-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908515
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 80709993
3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 74650206
ethyl (2R)-1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 791469
ethyl 1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 2837990
furan-2-yl-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 110287360
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 86953336
4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 37162780
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone (CID 110626434) is [1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone is Cc1cccc(CN2CCCC2C(=O)N2CCc3ccc([N+](=O)[O-])cc32)c1.
What is the InChIKey of [1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone?
The InChIKey is HPGOADMZUGSZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15-4-2-5-16(12-15)14-22-10-3-6-19(22)21(25)23-11-9-17-7-8-18(24(26)27)13-20(17)23/h2,4-5,7-8,12-13,19H,3,6,9-11,14H2,1H3.
What are the key properties of [1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone?
[1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone has a molecular weight of 365.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 110626434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).