1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone

C21H21N3O3 — CID 59103155

IUPAC1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone
SMILESC[C@@H]1CCCN1C(=O)C(c1ccccc1)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H21N3O3/c1-15-6-5-12-22(15)21(25)20(16-7-3-2-4-8-16)23-13-11-17-14-18(24(26)27)9-10-19(17)23/h2-4,7-11,13-15,20H,5-6,12H2,1H3/t15-,20?/m1/s1
InChIKeyWHCYWDHBJQHPLJ-IWPPFLRJSA-N
MW363.42 g/mol
LogP4.15
Rot. Bonds4

About 1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone

1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone (PubChem CID 59103155) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone
PubChem CID59103155
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone
SMILESC[C@@H]1CCCN1C(=O)C(c1ccccc1)n1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H21N3O3/c1-15-6-5-12-22(15)21(25)20(16-7-3-2-4-8-16)23-13-11-17-14-18(24(26)27)9-10-19(17)23/h2-4,7-11,13-15,20H,5-6,12H2,1H3/t15-,20?/m1/s1
InChIKeyWHCYWDHBJQHPLJ-IWPPFLRJSA-N
XLogP4.15
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.15
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

2-(5-nitroindol-1-yl)propanoic acid
CID 60756249
1-(5-nitroindol-1-yl)ethanol
CID 141070113
2-(5-nitroindol-1-yl)-4-phenylbutanoic acid
CID 174549983
ethane;5-nitro-1-propan-2-ylindole
CID 143287721
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78790966
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592253
N-[(1R)-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
CID 134270184
2-(5-nitroindol-1-yl)propyl acetate
CID 174507560
2-amino-1-(2-methylpiperidin-1-yl)-2-phenylethanone
CID 24694891
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592035

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone?
The IUPAC name of 1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone (CID 59103155) is 1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone?
The canonical SMILES for 1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone is C[C@@H]1CCCN1C(=O)C(c1ccccc1)n1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone?
The InChIKey is WHCYWDHBJQHPLJ-IWPPFLRJSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15-6-5-12-22(15)21(25)20(16-7-3-2-4-8-16)23-13-11-17-14-18(24(26)27)9-10-19(17)23/h2-4,7-11,13-15,20H,5-6,12H2,1H3/t15-,20?/m1/s1.
What are the key properties of 1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone?
1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone has a molecular weight of 363.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methylpyrrolidin-1-yl]-2-(5-nitroindol-1-yl)-2-phenylethanone is sourced from PubChem (CID 59103155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).