5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one

C18H18ClNO — CID 174209684

IUPAC5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one
SMILESCc1ccc(CN2C(=O)C(C)c3cc(Cl)ccc32)cc1C
InChIInChI=1S/C18H18ClNO/c1-11-4-5-14(8-12(11)2)10-20-17-7-6-15(19)9-16(17)13(3)18(20)21/h4-9,13H,10H2,1-3H3
InChIKeyAUPZQINYEVSDIJ-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.61
Rot. Bonds2

About 5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one

5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one (PubChem CID 174209684) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one
PubChem CID174209684
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one
SMILESCc1ccc(CN2C(=O)C(C)c3cc(Cl)ccc32)cc1C
InChIInChI=1S/C18H18ClNO/c1-11-4-5-14(8-12(11)2)10-20-17-7-6-15(19)9-16(17)13(3)18(20)21/h4-9,13H,10H2,1-3H3
InChIKeyAUPZQINYEVSDIJ-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-5-chloro-1-[(4-methylphenyl)methyl]-3H-indol-2-one
CID 43254913
3-amino-1-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-3H-indol-2-one
CID 43254866
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
1-benzyl-3-[(4-bromophenyl)methyl]-5-chloro-3H-indol-2-one
CID 139259282
N-[(3R)-1-[(4-butoxyphenyl)methyl]-5-chloro-2-oxo-3H-indol-3-yl]acetamide
CID 9178940
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-chloro-2-fluorophenyl)-2-methylbenzenesulfonamide
CID 98296221
N-[(3R)-5-chloro-2-oxo-1-[(4-propan-2-yloxyphenyl)methyl]-3H-indol-3-yl]acetamide
CID 7447387
6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one
CID 84609112
6-chloro-1,3-bis[(3-chlorophenyl)methyl]-3H-indol-2-one
CID 141158846
5-chloro-1-[(3,4-dimethylphenyl)methyl]indole
CID 116623337
1-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548464

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one?
The IUPAC name of 5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one (CID 174209684) is 5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one.
What is the SMILES notation for 5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one?
The canonical SMILES for 5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one is Cc1ccc(CN2C(=O)C(C)c3cc(Cl)ccc32)cc1C.
What is the InChIKey of 5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one?
The InChIKey is AUPZQINYEVSDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-11-4-5-14(8-12(11)2)10-20-17-7-6-15(19)9-16(17)13(3)18(20)21/h4-9,13H,10H2,1-3H3.
What are the key properties of 5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one?
5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one has a molecular weight of 299.80 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3,4-dimethylphenyl)methyl]-3-methyl-3H-indol-2-one is sourced from PubChem (CID 174209684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).