(4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one

C24H29NO2 — CID 59848564

IUPAC(4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one
SMILESCOc1ccc2c(c1)c(C[C@@H](C)CC(C)=O)c(C)n2Cc1ccc(C)cc1
InChIInChI=1S/C24H29NO2/c1-16-6-8-20(9-7-16)15-25-19(4)22(13-17(2)12-18(3)26)23-14-21(27-5)10-11-24(23)25/h6-11,14,17H,12-13,15H2,1-5H3/t17-/m0/s1
InChIKeyVXFWNKREMXHPQW-KRWDZBQOSA-N
MW363.50 g/mol
LogP5.47
Rot. Bonds7

About (4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one

(4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one (PubChem CID 59848564) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one.

Molecular Properties

Compound Name(4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one
PubChem CID59848564
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one
SMILESCOc1ccc2c(c1)c(C[C@@H](C)CC(C)=O)c(C)n2Cc1ccc(C)cc1
InChIInChI=1S/C24H29NO2/c1-16-6-8-20(9-7-16)15-25-19(4)22(13-17(2)12-18(3)26)23-14-21(27-5)10-11-24(23)25/h6-11,14,17H,12-13,15H2,1-5H3/t17-/m0/s1
InChIKeyVXFWNKREMXHPQW-KRWDZBQOSA-N
XLogP5.47
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid
CID 19041694
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide
CID 19041650
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid
CID 10252093
methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 54300597
dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate
CID 134906995
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole
CID 18768714
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid
CID 19041632
2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid
CID 23368755
2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate
CID 10292821
ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate
CID 19041716

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one?
The IUPAC name of (4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one (CID 59848564) is (4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one.
What is the SMILES notation for (4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one?
The canonical SMILES for (4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one is COc1ccc2c(c1)c(C[C@@H](C)CC(C)=O)c(C)n2Cc1ccc(C)cc1.
What is the InChIKey of (4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one?
The InChIKey is VXFWNKREMXHPQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29NO2/c1-16-6-8-20(9-7-16)15-25-19(4)22(13-17(2)12-18(3)26)23-14-21(27-5)10-11-24(23)25/h6-11,14,17H,12-13,15H2,1-5H3/t17-/m0/s1.
What are the key properties of (4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one?
(4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one has a molecular weight of 363.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one is sourced from PubChem (CID 59848564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).