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

C28H27N3O3 — CID 46880463

IUPAC[(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
SMILESCOc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@H](C)C3)cc2)c1
InChIInChI=1S/C28H27N3O3/c1-19-18-30(14-15-31(19)28(33)24-11-8-21-12-13-29-26(21)17-24)27(32)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-/m1/s1
InChIKeyYNLYAYGRKYOTBJ-LJQANCHMSA-N
MW453.54 g/mol
LogP4.83
Rot. Bonds4

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

[(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone (PubChem CID 46880463) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is [(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
PubChem CID46880463
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name[(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
SMILESCOc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@H](C)C3)cc2)c1
InChIInChI=1S/C28H27N3O3/c1-19-18-30(14-15-31(19)28(33)24-11-8-21-12-13-29-26(21)17-24)27(32)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-/m1/s1
InChIKeyYNLYAYGRKYOTBJ-LJQANCHMSA-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 [(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
The IUPAC name of [(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone (CID 46880463) is [(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for [(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
The canonical SMILES for [(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone is COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@H](C)C3)cc2)c1.
What is the InChIKey of [(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
The InChIKey is YNLYAYGRKYOTBJ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-19-18-30(14-15-31(19)28(33)24-11-8-21-12-13-29-26(21)17-24)27(32)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-/m1/s1.
What are the key properties of [(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
[(3R)-4-(1H-indole-6-carbonyl)-3-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 [(3R)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 46880463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).