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

C28H27N3O3 — CID 46880495

IUPAC[(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
SMILESCOc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)C[C@@H]3C)cc2)c1
InChIInChI=1S/C28H27N3O3/c1-19-18-30(27(32)24-11-8-21-12-13-29-26(21)17-24)14-15-31(19)28(33)22-9-6-20(7-10-22)23-4-3-5-25(16-23)34-2/h3-13,16-17,19,29H,14-15,18H2,1-2H3/t19-/m0/s1
InChIKeyJRDFTTJDSYWQPV-IBGZPJMESA-N
MW453.54 g/mol
LogP4.83
Rot. Bonds4

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

[(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone (PubChem CID 46880495) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is [(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
PubChem CID46880495
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name[(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
SMILESCOc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)C[C@@H]3C)cc2)c1
InChIInChI=1S/C28H27N3O3/c1-19-18-30(27(32)24-11-8-21-12-13-29-26(21)17-24)14-15-31(19)28(33)22-9-6-20(7-10-22)23-4-3-5-25(16-23)34-2/h3-13,16-17,19,29H,14-15,18H2,1-2H3/t19-/m0/s1
InChIKeyJRDFTTJDSYWQPV-IBGZPJMESA-N
XLogP4.83
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone with MolForge

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Related Compounds

[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 46880631
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-2-ylphenyl)methanone
CID 46880773
[(2S)-4-[6-(2-chlorophenyl)pyridine-3-carbonyl]-2-methylpiperazin-1-yl]-(1H-indol-6-yl)methanone
CID 46880727
[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(1H-indol-6-yl)phenyl]methanone
CID 118769094
[4-(3-methoxyphenyl)phenyl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 72718885
[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 97427242
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 112811910
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione
CID 59007196
methyl 4-[3-(3-methoxyphenyl)benzoyl]piperazine-1-carboxylate
CID 134801650
(4-bromophenyl)-[4-[5-ethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 42657839
[4-(3-methoxyphenyl)phenyl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616349
(6-chloro-3-pyridinyl)-[4-[3-(3-methoxyphenyl)benzoyl]piperazin-1-yl]methanone
CID 134803037

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
The IUPAC name of [(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone (CID 46880495) is [(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for [(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
The canonical SMILES for [(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone is COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)C[C@@H]3C)cc2)c1.
What is the InChIKey of [(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
The InChIKey is JRDFTTJDSYWQPV-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19-18-30(27(32)24-11-8-21-12-13-29-26(21)17-24)14-15-31(19)28(33)22-9-6-20(7-10-22)23-4-3-5-25(16-23)34-2/h3-13,16-17,19,29H,14-15,18H2,1-2H3/t19-/m0/s1.
What are the key properties of [(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
[(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone has a molecular weight of 453.54 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 46880495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).