N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide

C29H33N5O5 — CID 139757454

IUPACN-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCN1CCN(C(=O)[C@H](CC(=O)N2CCOCC2)NC(=O)c2cc3ccccc3[nH]2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C29H33N5O5/c1-32-11-12-34(25(29(32)38)17-20-7-3-2-4-8-20)28(37)24(19-26(35)33-13-15-39-16-14-33)31-27(36)23-18-21-9-5-6-10-22(21)30-23/h2-10,18,24-25,30H,11-17,19H2,1H3,(H,31,36)/t24-,25-/m0/s1
InChIKeyJVQAUJBZKRHYMR-DQEYMECFSA-N
MW531.61 g/mol
LogP1.43
Rot. Bonds7

About N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 139757454) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID139757454
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC NameN-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCN1CCN(C(=O)[C@H](CC(=O)N2CCOCC2)NC(=O)c2cc3ccccc3[nH]2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C29H33N5O5/c1-32-11-12-34(25(29(32)38)17-20-7-3-2-4-8-20)28(37)24(19-26(35)33-13-15-39-16-14-33)31-27(36)23-18-21-9-5-6-10-22(21)30-23/h2-10,18,24-25,30H,11-17,19H2,1H3,(H,31,36)/t24-,25-/m0/s1
InChIKeyJVQAUJBZKRHYMR-DQEYMECFSA-N
XLogP1.43
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide (CID 139757454) is N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide is CN1CCN(C(=O)[C@H](CC(=O)N2CCOCC2)NC(=O)c2cc3ccccc3[nH]2)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is JVQAUJBZKRHYMR-DQEYMECFSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-32-11-12-34(25(29(32)38)17-20-7-3-2-4-8-20)28(37)24(19-26(35)33-13-15-39-16-14-33)31-27(36)23-18-21-9-5-6-10-22(21)30-23/h2-10,18,24-25,30H,11-17,19H2,1H3,(H,31,36)/t24-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 139757454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).