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

C28H27N3O3 — CID 46880569

IUPAC[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone
SMILESCOc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIInChI=1S/C28H27N3O3/c1-19-18-30(15-16-31(19)28(33)23-12-9-21-13-14-29-25(21)17-23)27(32)22-10-7-20(8-11-22)24-5-3-4-6-26(24)34-2/h3-14,17,19,29H,15-16,18H2,1-2H3/t19-/m0/s1
InChIKeyWGTCBXOFOSMWEQ-IBGZPJMESA-N
MW453.54 g/mol
LogP4.83
Rot. Bonds4

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

[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone (PubChem CID 46880569) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone
PubChem CID46880569
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone
SMILESCOc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIInChI=1S/C28H27N3O3/c1-19-18-30(15-16-31(19)28(33)23-12-9-21-13-14-29-25(21)17-23)27(32)22-10-7-20(8-11-22)24-5-3-4-6-26(24)34-2/h3-14,17,19,29H,15-16,18H2,1-2H3/t19-/m0/s1
InChIKeyWGTCBXOFOSMWEQ-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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone?
The IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone (CID 46880569) is [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone?
The canonical SMILES for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone is COc1ccccc1-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-methoxyphenyl)phenyl]methanone?
The InChIKey is WGTCBXOFOSMWEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19-18-30(15-16-31(19)28(33)23-12-9-21-13-14-29-25(21)17-23)27(32)22-10-7-20(8-11-22)24-5-3-4-6-26(24)34-2/h3-14,17,19,29H,15-16,18H2,1-2H3/t19-/m0/s1.
What are the key properties of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone?
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-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 [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 46880569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).