(2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

C20H21N3O3 — CID 5046669

IUPAC(2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESCC1Cc2ccccc2N1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O3/c1-14-12-15-6-2-3-7-17(15)22(14)20(24)16-8-9-18(19(13-16)23(25)26)21-10-4-5-11-21/h2-3,6-9,13-14H,4-5,10-12H2,1H3
InChIKeyJHWHGQXMPXAJBH-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.79
Rot. Bonds3

About (2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

(2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 5046669) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
PubChem CID5046669
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESCC1Cc2ccccc2N1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O3/c1-14-12-15-6-2-3-7-17(15)22(14)20(24)16-8-9-18(19(13-16)23(25)26)21-10-4-5-11-21/h2-3,6-9,13-14H,4-5,10-12H2,1H3
InChIKeyJHWHGQXMPXAJBH-UHFFFAOYSA-N
XLogP3.79
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of (2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (CID 5046669) is (2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for (2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for (2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is CC1Cc2ccccc2N1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is JHWHGQXMPXAJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14-12-15-6-2-3-7-17(15)22(14)20(24)16-8-9-18(19(13-16)23(25)26)21-10-4-5-11-21/h2-3,6-9,13-14H,4-5,10-12H2,1H3.
What are the key properties of (2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
(2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 351.41 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydroindol-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 5046669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).