methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate

C31H27ClN4O4 — CID 175455463

IUPACmethyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1cn(-c2cccc(Cl)c2)nc1-c1ccccc1OC
InChIInChI=1S/C31H27ClN4O4/c1-39-28-13-6-4-11-25(28)30-20(19-36(35-30)23-9-7-8-22(32)17-23)14-15-29(37)34-27(31(38)40-2)16-21-18-33-26-12-5-3-10-24(21)26/h3-15,17-19,27,33H,16H2,1-2H3,(H,34,37)/b15-14+
InChIKeyRYDIQIFHWXQOPN-CCEZHUSRSA-N
MW555.03 g/mol
LogP5.60
Rot. Bonds9

About methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 175455463) has the molecular formula C31H27ClN4O4 and a molecular weight of 555.03 g/mol. Its IUPAC name is methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID175455463
Molecular FormulaC31H27ClN4O4
Molecular Weight555.03 g/mol
Exact Mass554.17
IUPAC Namemethyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1cn(-c2cccc(Cl)c2)nc1-c1ccccc1OC
InChIInChI=1S/C31H27ClN4O4/c1-39-28-13-6-4-11-25(28)30-20(19-36(35-30)23-9-7-8-22(32)17-23)14-15-29(37)34-27(31(38)40-2)16-21-18-33-26-12-5-3-10-24(21)26/h3-15,17-19,27,33H,16H2,1-2H3,(H,34,37)/b15-14+
InChIKeyRYDIQIFHWXQOPN-CCEZHUSRSA-N
XLogP5.60
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.03
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175455616
methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 175449819
methyl (2S)-2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 86655445
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoate
CID 78512327
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate
CID 6161985
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 74346577
methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
CID 55939860
(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 7097584
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 175455463) is methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1cn(-c2cccc(Cl)c2)nc1-c1ccccc1OC.
What is the InChIKey of methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is RYDIQIFHWXQOPN-CCEZHUSRSA-N. The full InChI is InChI=1S/C31H27ClN4O4/c1-39-28-13-6-4-11-25(28)30-20(19-36(35-30)23-9-7-8-22(32)17-23)14-15-29(37)34-27(31(38)40-2)16-21-18-33-26-12-5-3-10-24(21)26/h3-15,17-19,27,33H,16H2,1-2H3,(H,34,37)/b15-14+.
What are the key properties of methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 555.03 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-[1-(3-chlorophenyl)-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 175455463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).