3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid

C30H27N5O6 — CID 77404256

IUPAC3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3cccc(C(=O)O)c3)cccc12
InChIInChI=1S/C30H27N5O6/c1-18-17-34(27(37)19-7-3-2-4-8-19)13-14-35(18)28(38)26(36)23-16-31-25-22(23)11-6-12-24(25)33-30(41)32-21-10-5-9-20(15-21)29(39)40/h2-12,15-16,18,31H,13-14,17H2,1H3,(H,39,40)(H2,32,33,41)
InChIKeyATWWUQQKSAWEOW-UHFFFAOYSA-N
MW553.58 g/mol
LogP4.07
Rot. Bonds6

About 3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid

3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid (PubChem CID 77404256) has the molecular formula C30H27N5O6 and a molecular weight of 553.58 g/mol. Its IUPAC name is 3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid
PubChem CID77404256
Molecular FormulaC30H27N5O6
Molecular Weight553.58 g/mol
Exact Mass553.20
IUPAC Name3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid
SMILESCC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3cccc(C(=O)O)c3)cccc12
InChIInChI=1S/C30H27N5O6/c1-18-17-34(27(37)19-7-3-2-4-8-19)13-14-35(18)28(38)26(36)23-16-31-25-22(23)11-6-12-24(25)33-30(41)32-21-10-5-9-20(15-21)29(39)40/h2-12,15-16,18,31H,13-14,17H2,1H3,(H,39,40)(H2,32,33,41)
InChIKeyATWWUQQKSAWEOW-UHFFFAOYSA-N
XLogP4.07
TPSA151.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 59693821
N-{(S)-1-[(S)-1-{1-[(S)-((S)-1-Carbamoyl-2-phenyl-ethyl)-methyl-carbamoyl]-2-carboxy-ethylcarbamoyl}-5-(3-o-tolyl-ureido)-pentylcarbamoyl]-2-1H-indol-3-yl-ethyl}-phthalamic acid
CID 9988264
(S)-3-[(S)-2-((S)-2-Benzoylamino-3-1H-indol-3-yl-propionylamino)-6-(3-o-tolyl-ureido)-hexanoylamino]-N-((S)-1-carbamoyl-2-phenyl-ethyl)-N-methyl-succinamic acid
CID 10373344
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 15689732
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(3-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 15689733
Boc-Trp-hCit(Ph(3-Ac))(Ph(3-Ac))-Asp-Phe-NH2
CID 15689734
2-[4-[2-acetamido-3-[[5-[[carboxy(1H-indol-3-yl)methyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
CID 45268692
(2S)-2-[[3-amino-4-[[(2S)-2-amino-4-(4-hydroxyphenyl)butanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 118734287
N-[(2R,3S)-1-[2-acetyl-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylpropanoyl)piperidine-1-carboxamide
CID 145974145
3-[(1-Acetylindole-3-carbonyl)amino]-5-phenylbenzoic acid
CID 141736322
3-[(1-Acetylindole-3-carbonyl)amino]-4-(oxan-4-ylmethylamino)benzoic acid
CID 141736403

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid (CID 77404256) is 3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid is CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3cccc(C(=O)O)c3)cccc12.
What is the InChIKey of 3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid?
The InChIKey is ATWWUQQKSAWEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O6/c1-18-17-34(27(37)19-7-3-2-4-8-19)13-14-35(18)28(38)26(36)23-16-31-25-22(23)11-6-12-24(25)33-30(41)32-21-10-5-9-20(15-21)29(39)40/h2-12,15-16,18,31H,13-14,17H2,1H3,(H,39,40)(H2,32,33,41).
What are the key properties of 3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid?
3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid has a molecular weight of 553.58 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 77404256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).