3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide

C30H30N4O3 — CID 123920364

IUPAC3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)C(=Cc1ccc(C(=O)N3CCN(C)CC3)cc1)C(=O)N2)c1ccccc1
InChIInChI=1S/C30H30N4O3/c1-20(22-6-4-3-5-7-22)31-28(35)24-12-13-27-25(19-24)26(29(36)32-27)18-21-8-10-23(11-9-21)30(37)34-16-14-33(2)15-17-34/h3-13,18-20H,14-17H2,1-2H3,(H,31,35)(H,32,36)/t20-/m1/s1
InChIKeyBORVPWYMBLQZTH-HXUWFJFHSA-N
MW494.60 g/mol
LogP4.06
Rot. Bonds5

About 3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide

3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (PubChem CID 123920364) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
PubChem CID123920364
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)C(=Cc1ccc(C(=O)N3CCN(C)CC3)cc1)C(=O)N2)c1ccccc1
InChIInChI=1S/C30H30N4O3/c1-20(22-6-4-3-5-7-22)31-28(35)24-12-13-27-25(19-24)26(29(36)32-27)18-21-8-10-23(11-9-21)30(37)34-16-14-33(2)15-17-34/h3-13,18-20H,14-17H2,1-2H3,(H,31,35)(H,32,36)/t20-/m1/s1
InChIKeyBORVPWYMBLQZTH-HXUWFJFHSA-N
XLogP4.06
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123843222
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-methylphenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 123340977
3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-(1-phenylethyl)-1H-indole-5-carboxamide
CID 123741173
N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
CID 123959613
3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 123970892
(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 162672001
(3Z)-3-[[3,5-dimethyl-4-(prop-2-enylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 162665966
3-[[3,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide
CID 123187717
(3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
CID 168832257
4-(4-methylpiperazine-1-carbonyl)-N-(1-phenylethyl)pyridine-2-carboxamide
CID 109084145
N-[1-(3,4-difluorophenyl)propyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
CID 123975514
[3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
CID 68655345

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?
The IUPAC name of 3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (CID 123920364) is 3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)C(=Cc1ccc(C(=O)N3CCN(C)CC3)cc1)C(=O)N2)c1ccccc1.
What is the InChIKey of 3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?
The InChIKey is BORVPWYMBLQZTH-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-20(22-6-4-3-5-7-22)31-28(35)24-12-13-27-25(19-24)26(29(36)32-27)18-21-8-10-23(11-9-21)30(37)34-16-14-33(2)15-17-34/h3-13,18-20H,14-17H2,1-2H3,(H,31,35)(H,32,36)/t20-/m1/s1.
What are the key properties of 3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?
3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 123920364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).