(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one

C36H35N3O5 — CID 122600566

IUPAC(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C36H35N3O5/c1-42-31-10-6-9-27(18-31)21-39-29(17-25-11-13-30(14-12-25)44-24-26-7-4-3-5-8-26)22-38(23-35(39)40)36(41)34-20-28-19-32(43-2)15-16-33(28)37-34/h3-16,18-20,29,37H,17,21-24H2,1-2H3/t29-/m0/s1
InChIKeyYCJSJGWNEYKKDP-LJAQVGFWSA-N
MW589.69 g/mol
LogP5.86
Rot. Bonds10

About (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one

(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one (PubChem CID 122600566) has the molecular formula C36H35N3O5 and a molecular weight of 589.69 g/mol. Its IUPAC name is (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one
PubChem CID122600566
Molecular FormulaC36H35N3O5
Molecular Weight589.69 g/mol
Exact Mass589.26
IUPAC Name(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C36H35N3O5/c1-42-31-10-6-9-27(18-31)21-39-29(17-25-11-13-30(14-12-25)44-24-26-7-4-3-5-8-26)22-38(23-35(39)40)36(41)34-20-28-19-32(43-2)15-16-33(28)37-34/h3-16,18-20,29,37H,17,21-24H2,1-2H3/t29-/m0/s1
InChIKeyYCJSJGWNEYKKDP-LJAQVGFWSA-N
XLogP5.86
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one (CID 122600566) is (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one is COc1cccc(CN2C(=O)CN(C(=O)c3cc4cc(OC)ccc4[nH]3)C[C@@H]2Cc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one?
The InChIKey is YCJSJGWNEYKKDP-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H35N3O5/c1-42-31-10-6-9-27(18-31)21-39-29(17-25-11-13-30(14-12-25)44-24-26-7-4-3-5-8-26)22-38(23-35(39)40)36(41)34-20-28-19-32(43-2)15-16-33(28)37-34/h3-16,18-20,29,37H,17,21-24H2,1-2H3/t29-/m0/s1.
What are the key properties of (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one?
(6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one has a molecular weight of 589.69 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 122600566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).