(6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C29H27N5O3 — CID 122600974

IUPAC(6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc5[nH]ncc45)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H27N5O3/c1-37-23-10-11-25-21(13-23)14-27(31-25)29(36)33-17-22(12-19-6-3-2-4-7-19)34(28(35)18-33)16-20-8-5-9-26-24(20)15-30-32-26/h2-11,13-15,22,31H,12,16-18H2,1H3,(H,30,32)/t22-/m0/s1
InChIKeySCDCQHMBYIPJTQ-QFIPXVFZSA-N
MW493.57 g/mol
LogP4.15
Rot. Bonds6

About (6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600974) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is (6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600974
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name(6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc5[nH]ncc45)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H27N5O3/c1-37-23-10-11-25-21(13-23)14-27(31-25)29(36)33-17-22(12-19-6-3-2-4-7-19)34(28(35)18-33)16-20-8-5-9-26-24(20)15-30-32-26/h2-11,13-15,22,31H,12,16-18H2,1H3,(H,30,32)/t22-/m0/s1
InChIKeySCDCQHMBYIPJTQ-QFIPXVFZSA-N
XLogP4.15
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600974) is (6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc5[nH]ncc45)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is SCDCQHMBYIPJTQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-37-23-10-11-25-21(13-23)14-27(31-25)29(36)33-17-22(12-19-6-3-2-4-7-19)34(28(35)18-33)16-20-8-5-9-26-24(20)15-30-32-26/h2-11,13-15,22,31H,12,16-18H2,1H3,(H,30,32)/t22-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 493.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-(1H-indazol-4-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).