5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid

C34H27ClN4O5S — CID 19315729

IUPAC5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C34H27ClN4O5S/c1-20(31(40)37-24-14-15-28(35)27(18-24)34(43)44)45-25-11-7-10-23(17-25)38-33(42)30(39-32(41)21-8-3-2-4-9-21)16-22-19-36-29-13-6-5-12-26(22)29/h2-20,36H,1H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44)/b30-16-
InChIKeyKCATXMJXPUNWGZ-UHBFCERESA-N
MW639.13 g/mol
LogP7.05
Rot. Bonds10

About 5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid

5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (PubChem CID 19315729) has the molecular formula C34H27ClN4O5S and a molecular weight of 639.13 g/mol. Its IUPAC name is 5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
PubChem CID19315729
Molecular FormulaC34H27ClN4O5S
Molecular Weight639.13 g/mol
Exact Mass638.14
IUPAC Name5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C34H27ClN4O5S/c1-20(31(40)37-24-14-15-28(35)27(18-24)34(43)44)45-25-11-7-10-23(17-25)38-33(42)30(39-32(41)21-8-3-2-4-9-21)16-22-19-36-29-13-6-5-12-26(22)29/h2-20,36H,1H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44)/b30-16-
InChIKeyKCATXMJXPUNWGZ-UHBFCERESA-N
XLogP7.05
TPSA140.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.13
LogP ≤ 57.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315682
3-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19315732
N-[(Z)-1-(1H-indol-3-yl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315701
5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19304785
N-[(Z)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315708
5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19309105
5-[2-[3-[[(E)-2-benzamido-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19314001
N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315830
butyl 4-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19315744
N-[(Z)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19321621
N-[(Z)-3-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19315864
N-[(E)-1-(1H-indol-3-yl)-3-[4-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 124658347

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (CID 19315729) is 5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is CC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
The InChIKey is KCATXMJXPUNWGZ-UHBFCERESA-N. The full InChI is InChI=1S/C34H27ClN4O5S/c1-20(31(40)37-24-14-15-28(35)27(18-24)34(43)44)45-25-11-7-10-23(17-25)38-33(42)30(39-32(41)21-8-3-2-4-9-21)16-22-19-36-29-13-6-5-12-26(22)29/h2-20,36H,1H3,(H,37,40)(H,38,42)(H,39,41)(H,43,44)/b30-16-.
What are the key properties of 5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?
5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid has a molecular weight of 639.13 g/mol, XLogP of 7.05, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 19315729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).