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

C28H27N3O3 — CID 46880672

IUPAC[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)phenyl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)cc1
InChIInChI=1S/C28H27N3O3/c1-19-18-30(15-16-31(19)28(33)24-8-5-22-13-14-29-26(22)17-24)27(32)23-6-3-20(4-7-23)21-9-11-25(34-2)12-10-21/h3-14,17,19,29H,15-16,18H2,1-2H3/t19-/m0/s1
InChIKeyZALZZXXESRJJEH-IBGZPJMESA-N
MW453.54 g/mol
LogP4.83
Rot. Bonds4

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

[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)phenyl]methanone (PubChem CID 46880672) 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-(4-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)phenyl]methanone
PubChem CID46880672
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)phenyl]methanone
SMILESCOc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)cc1
InChIInChI=1S/C28H27N3O3/c1-19-18-30(15-16-31(19)28(33)24-8-5-22-13-14-29-26(22)17-24)27(32)23-6-3-20(4-7-23)21-9-11-25(34-2)12-10-21/h3-14,17,19,29H,15-16,18H2,1-2H3/t19-/m0/s1
InChIKeyZALZZXXESRJJEH-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-(4-methoxyphenyl)phenyl]methanone?
The IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)phenyl]methanone (CID 46880672) is [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)phenyl]methanone?
The canonical SMILES for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)phenyl]methanone is COc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)cc1.
What is the InChIKey of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)phenyl]methanone?
The InChIKey is ZALZZXXESRJJEH-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19-18-30(15-16-31(19)28(33)24-8-5-22-13-14-29-26(22)17-24)27(32)23-6-3-20(4-7-23)21-9-11-25(34-2)12-10-21/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-(4-methoxyphenyl)phenyl]methanone?
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(4-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-(4-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 46880672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).