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

C30H26ClN5O3 — CID 175455616

IUPACmethyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)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-c1ccc(N)cc1
InChIInChI=1S/C30H26ClN5O3/c1-39-30(38)27(15-21-17-33-26-8-3-2-7-25(21)26)34-28(37)14-11-20-18-36(24-6-4-5-22(31)16-24)35-29(20)19-9-12-23(32)13-10-19/h2-14,16-18,27,33H,15,32H2,1H3,(H,34,37)/b14-11-
InChIKeyNQNAHIRSYOAXSE-KAMYIIQDSA-N
MW540.02 g/mol
LogP5.17
Rot. Bonds8

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

methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 175455616) has the molecular formula C30H26ClN5O3 and a molecular weight of 540.02 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID175455616
Molecular FormulaC30H26ClN5O3
Molecular Weight540.02 g/mol
Exact Mass539.17
IUPAC Namemethyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)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-c1ccc(N)cc1
InChIInChI=1S/C30H26ClN5O3/c1-39-30(38)27(15-21-17-33-26-8-3-2-7-25(21)26)34-28(37)14-11-20-18-36(24-6-4-5-22(31)16-24)35-29(20)19-9-12-23(32)13-10-19/h2-14,16-18,27,33H,15,32H2,1H3,(H,34,37)/b14-11-
InChIKeyNQNAHIRSYOAXSE-KAMYIIQDSA-N
XLogP5.17
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 175455463
methyl 3-(1H-indol-3-yl)-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
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methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 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) is methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)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-c1ccc(N)cc1.
What is the InChIKey of methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is NQNAHIRSYOAXSE-KAMYIIQDSA-N. The full InChI is InChI=1S/C30H26ClN5O3/c1-39-30(38)27(15-21-17-33-26-8-3-2-7-25(21)26)34-28(37)14-11-20-18-36(24-6-4-5-22(31)16-24)35-29(20)19-9-12-23(32)13-10-19/h2-14,16-18,27,33H,15,32H2,1H3,(H,34,37)/b14-11-.
What are the key properties of methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 540.02 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-[3-(4-aminophenyl)-1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 175455616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).