(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one

C33H34N4O3 — CID 122600910

IUPAC(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5ccn(C(C)C)c5c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C33H34N4O3/c1-22(2)36-14-13-25-10-9-24(16-31(25)36)19-37-27(15-23-7-5-4-6-8-23)20-35(21-32(37)38)33(39)30-18-26-17-28(40-3)11-12-29(26)34-30/h4-14,16-18,22,27,34H,15,19-21H2,1-3H3/t27-/m0/s1
InChIKeyGVKBQCQHHRMNTM-MHZLTWQESA-N
MW534.66 g/mol
LogP5.81
Rot. Bonds7

About (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one

(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one (PubChem CID 122600910) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one
PubChem CID122600910
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5ccn(C(C)C)c5c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C33H34N4O3/c1-22(2)36-14-13-25-10-9-24(16-31(25)36)19-37-27(15-23-7-5-4-6-8-23)20-35(21-32(37)38)33(39)30-18-26-17-28(40-3)11-12-29(26)34-30/h4-14,16-18,22,27,34H,15,19-21H2,1-3H3/t27-/m0/s1
InChIKeyGVKBQCQHHRMNTM-MHZLTWQESA-N
XLogP5.81
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one (CID 122600910) is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc5ccn(C(C)C)c5c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one?
The InChIKey is GVKBQCQHHRMNTM-MHZLTWQESA-N. The full InChI is InChI=1S/C33H34N4O3/c1-22(2)36-14-13-25-10-9-24(16-31(25)36)19-37-27(15-23-7-5-4-6-8-23)20-35(21-32(37)38)33(39)30-18-26-17-28(40-3)11-12-29(26)34-30/h4-14,16-18,22,27,34H,15,19-21H2,1-3H3/t27-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one has a molecular weight of 534.66 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(1-propan-2-ylindol-6-yl)methyl]piperazin-2-one is sourced from PubChem (CID 122600910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).