(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one

C27H26N2O — CID 41031659

IUPAC(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12
InChIInChI=1S/C27H26N2O/c1-3-4-17-29-26(20-9-5-6-10-21(20)27(29)30)24-22-11-7-8-12-23(22)28-25(24)19-15-13-18(2)14-16-19/h5-16,26,28H,3-4,17H2,1-2H3/t26-/m0/s1
InChIKeyIYTOXUPJRLRMBI-SANMLTNESA-N
MW394.52 g/mol
LogP6.49
Rot. Bonds5

About (3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one

(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one (PubChem CID 41031659) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is (3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
PubChem CID41031659
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12
InChIInChI=1S/C27H26N2O/c1-3-4-17-29-26(20-9-5-6-10-21(20)27(29)30)24-22-11-7-8-12-23(22)28-25(24)19-15-13-18(2)14-16-19/h5-16,26,28H,3-4,17H2,1-2H3/t26-/m0/s1
InChIKeyIYTOXUPJRLRMBI-SANMLTNESA-N
XLogP6.49
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382
(3R)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066037
3-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932220
(3R)-3-[2-(4-bromophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066027
2-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetate
CID 7357803
(3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 7324111
(3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 41031684
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 28523344
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one
CID 40975970
N-(4-methylphenyl)-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
CID 45133696
(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066044

Frequently Asked Questions

What is the IUPAC name of (3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The IUPAC name of (3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one (CID 41031659) is (3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one is CCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12.
What is the InChIKey of (3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The InChIKey is IYTOXUPJRLRMBI-SANMLTNESA-N. The full InChI is InChI=1S/C27H26N2O/c1-3-4-17-29-26(20-9-5-6-10-21(20)27(29)30)24-22-11-7-8-12-23(22)28-25(24)19-15-13-18(2)14-16-19/h5-16,26,28H,3-4,17H2,1-2H3/t26-/m0/s1.
What are the key properties of (3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one has a molecular weight of 394.52 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 41031659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).