(3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione

C15H12ClNO2 — CID 2270278

IUPAC(3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2Cl)[C@@H]2C=CC=C[C@H]12
InChIInChI=1S/C15H12ClNO2/c16-12-7-3-1-5-10(12)9-17-13-8-4-2-6-11(13)14(18)15(17)19/h1-8,11,13H,9H2/t11-,13+/m0/s1
InChIKeyCZELHLUNJVEJTA-WCQYABFASA-N
MW273.72 g/mol
LogP2.36
Rot. Bonds2

About (3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione

(3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione (PubChem CID 2270278) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is (3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione
PubChem CID2270278
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name(3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccc2Cl)[C@@H]2C=CC=C[C@H]12
InChIInChI=1S/C15H12ClNO2/c16-12-7-3-1-5-10(12)9-17-13-8-4-2-6-11(13)14(18)15(17)19/h1-8,11,13H,9H2/t11-,13+/m0/s1
InChIKeyCZELHLUNJVEJTA-WCQYABFASA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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(3S)-2-[(2-chlorophenyl)methyl]-3-[(5-chloro-2-pyridinyl)amino]-3H-isoindol-1-one
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1-[(2-chlorophenyl)methyl]-5-ethenylpyrrolidin-2-one
CID 22163961
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1-[(2-chlorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione
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(15S,19R)-17-[(2-chlorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1317679
1-[(2-chlorophenyl)methyl]-3-methylpyrrole-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione?
The IUPAC name of (3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione (CID 2270278) is (3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione.
What is the SMILES notation for (3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione?
The canonical SMILES for (3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione is O=C1C(=O)N(Cc2ccccc2Cl)[C@@H]2C=CC=C[C@H]12.
What is the InChIKey of (3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione?
The InChIKey is CZELHLUNJVEJTA-WCQYABFASA-N. The full InChI is InChI=1S/C15H12ClNO2/c16-12-7-3-1-5-10(12)9-17-13-8-4-2-6-11(13)14(18)15(17)19/h1-8,11,13H,9H2/t11-,13+/m0/s1.
What are the key properties of (3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione?
(3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione has a molecular weight of 273.72 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione is sourced from PubChem (CID 2270278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).