methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate

C30H23ClN4O4 — CID 70028702

IUPACmethyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate
SMILESCOC(=O)/C(=C/c1cnc2ccccc2c1)NC(=O)c1ccc(C(=O)NCc2ccc3cc[nH]c3c2)cc1Cl
InChIInChI=1S/C30H23ClN4O4/c1-39-30(38)27(14-19-12-21-4-2-3-5-25(21)33-17-19)35-29(37)23-9-8-22(15-24(23)31)28(36)34-16-18-6-7-20-10-11-32-26(20)13-18/h2-15,17,32H,16H2,1H3,(H,34,36)(H,35,37)/b27-14-
InChIKeyIFXNNFCTOIOMOC-VYYCAZPPSA-N
MW538.99 g/mol
LogP5.24
Rot. Bonds7

About methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate

methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate (PubChem CID 70028702) has the molecular formula C30H23ClN4O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate
PubChem CID70028702
Molecular FormulaC30H23ClN4O4
Molecular Weight538.99 g/mol
Exact Mass538.14
IUPAC Namemethyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate
SMILESCOC(=O)/C(=C/c1cnc2ccccc2c1)NC(=O)c1ccc(C(=O)NCc2ccc3cc[nH]c3c2)cc1Cl
InChIInChI=1S/C30H23ClN4O4/c1-39-30(38)27(14-19-12-21-4-2-3-5-25(21)33-17-19)35-29(37)23-9-8-22(15-24(23)31)28(36)34-16-18-6-7-20-10-11-32-26(20)13-18/h2-15,17,32H,16H2,1H3,(H,34,36)(H,35,37)/b27-14-
InChIKeyIFXNNFCTOIOMOC-VYYCAZPPSA-N
XLogP5.24
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate with MolForge

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Related Compounds

methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate
CID 74062778
2-chloro-4-N-(1H-indol-6-ylmethyl)benzene-1,4-dicarboxamide
CID 141037783
2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 70028015
(Z)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 23560661
methyl (Z)-2-[[2,6-dichloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoate
CID 59038363
methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 23560793
[2-[[2-bromo-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]quinolin-3-yl] prop-2-enoate
CID 174403780
methyl (Z)-3-(2H-benzotriazol-5-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
CID 59038380
3,4-dichloro-N-[2-(1H-indol-6-yl)ethyl]benzamide
CID 84580794
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1H-indole-6-carboxamide
CID 71896039
methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
CID 59038383
N-[(5-methylpyrazin-2-yl)methyl]-1H-indole-6-carboxamide
CID 63770378

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate?
The IUPAC name of methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate (CID 70028702) is methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate is COC(=O)/C(=C/c1cnc2ccccc2c1)NC(=O)c1ccc(C(=O)NCc2ccc3cc[nH]c3c2)cc1Cl.
What is the InChIKey of methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate?
The InChIKey is IFXNNFCTOIOMOC-VYYCAZPPSA-N. The full InChI is InChI=1S/C30H23ClN4O4/c1-39-30(38)27(14-19-12-21-4-2-3-5-25(21)33-17-19)35-29(37)23-9-8-22(15-24(23)31)28(36)34-16-18-6-7-20-10-11-32-26(20)13-18/h2-15,17,32H,16H2,1H3,(H,34,36)(H,35,37)/b27-14-.
What are the key properties of methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate?
methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate has a molecular weight of 538.99 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate is sourced from PubChem (CID 70028702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).