[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone

C28H27N3O2 — CID 46880631

IUPAC[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIInChI=1S/C28H27N3O2/c1-19-5-3-4-6-25(19)21-7-10-23(11-8-21)27(32)30-15-16-31(20(2)18-30)28(33)24-12-9-22-13-14-29-26(22)17-24/h3-14,17,20,29H,15-16,18H2,1-2H3/t20-/m0/s1
InChIKeyLADSERODBYZUAW-FQEVSTJZSA-N
MW437.54 g/mol
LogP5.13
Rot. Bonds3

About [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone

[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone (PubChem CID 46880631) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
PubChem CID46880631
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
SMILESCc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIInChI=1S/C28H27N3O2/c1-19-5-3-4-6-25(19)21-7-10-23(11-8-21)27(32)30-15-16-31(20(2)18-30)28(33)24-12-9-22-13-14-29-26(22)17-24/h3-14,17,20,29H,15-16,18H2,1-2H3/t20-/m0/s1
InChIKeyLADSERODBYZUAW-FQEVSTJZSA-N
XLogP5.13
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-2-ylphenyl)methanone
CID 46880773
[(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 46880495
[(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone
CID 46880727
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione
CID 59007196
[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(1H-indol-6-yl)phenyl]methanone
CID 118769094
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 99987199
[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
CID 98089596
(3S,4S)-1-(1H-indole-6-carbonyl)-4-methylpyrrolidine-3-carboxamide
CID 128983948
1H-indol-6-yl-(3-methylsulfonylpiperidin-1-yl)methanone
CID 167956999
(2R,3R)-1-(1H-indole-6-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116493
[4-(3,5-dimethylbenzoyl)-3-methylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 112811843
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone?
The IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone (CID 46880631) is [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone.
What is the SMILES notation for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone?
The canonical SMILES for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone is Cc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1.
What is the InChIKey of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone?
The InChIKey is LADSERODBYZUAW-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-19-5-3-4-6-25(19)21-7-10-23(11-8-21)27(32)30-15-16-31(20(2)18-30)28(33)24-12-9-22-13-14-29-26(22)17-24/h3-14,17,20,29H,15-16,18H2,1-2H3/t20-/m0/s1.
What are the key properties of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone?
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone has a molecular weight of 437.54 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone is sourced from PubChem (CID 46880631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).