methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate

C27H22ClN3O4 — CID 74062778

IUPACmethyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccccc1)NC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1Cl
InChIInChI=1S/C27H22ClN3O4/c1-35-27(34)24(14-17-6-3-2-4-7-17)31-26(33)21-11-10-18(15-22(21)28)25(32)30-16-19-8-5-9-23-20(19)12-13-29-23/h2-15,29H,16H2,1H3,(H,30,32)(H,31,33)
InChIKeyLLUTYHAULZVUNN-UHFFFAOYSA-N
MW487.94 g/mol
LogP4.70
Rot. Bonds7

About methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate

methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate (PubChem CID 74062778) has the molecular formula C27H22ClN3O4 and a molecular weight of 487.94 g/mol. Its IUPAC name is methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate
PubChem CID74062778
Molecular FormulaC27H22ClN3O4
Molecular Weight487.94 g/mol
Exact Mass487.13
IUPAC Namemethyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccccc1)NC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1Cl
InChIInChI=1S/C27H22ClN3O4/c1-35-27(34)24(14-17-6-3-2-4-7-17)31-26(33)21-11-10-18(15-22(21)28)25(32)30-16-19-8-5-9-23-20(19)12-13-29-23/h2-15,29H,16H2,1H3,(H,30,32)(H,31,33)
InChIKeyLLUTYHAULZVUNN-UHFFFAOYSA-N
XLogP4.70
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
CID 59038380
methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
CID 59038383
methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate
CID 22661520
methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate
CID 70028702
2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid
CID 22661330
N-(1H-indol-4-ylmethyl)-4-phenoxybenzamide
CID 171059896
(2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 68819411
CID 59918704
CID 59918704
methyl (Z)-2-(naphthalene-1-carbonylamino)-3-phenylprop-2-enoate
CID 2179635
methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 23560793
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 95970560
2-[1-[4-(1H-indol-4-ylmethylcarbamoyl)anilino]-2-oxoethoxy]benzoic acid
CID 175534859

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate?
The IUPAC name of methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate (CID 74062778) is methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate?
The canonical SMILES for methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate is COC(=O)C(=Cc1ccccc1)NC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1Cl.
What is the InChIKey of methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate?
The InChIKey is LLUTYHAULZVUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O4/c1-35-27(34)24(14-17-6-3-2-4-7-17)31-26(33)21-11-10-18(15-22(21)28)25(32)30-16-19-8-5-9-23-20(19)12-13-29-23/h2-15,29H,16H2,1H3,(H,30,32)(H,31,33).
What are the key properties of methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate?
methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate has a molecular weight of 487.94 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate is sourced from PubChem (CID 74062778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).