methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate

C25H19ClF3N3O3 — CID 4586234

IUPACmethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate
SMILESCOC(=O)C(=CNc1ccc(OC)cc1)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIInChI=1S/C25H19ClF3N3O3/c1-34-17-9-7-16(8-10-17)30-13-19(24(33)35-2)20-14-32(22-6-4-3-5-18(20)22)23-21(26)11-15(12-31-23)25(27,28)29/h3-14,30H,1-2H3
InChIKeyYJTNCFSFOVVCJV-UHFFFAOYSA-N
MW501.89 g/mol
LogP6.33
Rot. Bonds6

About methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate

methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate (PubChem CID 4586234) has the molecular formula C25H19ClF3N3O3 and a molecular weight of 501.89 g/mol. Its IUPAC name is methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate
PubChem CID4586234
Molecular FormulaC25H19ClF3N3O3
Molecular Weight501.89 g/mol
Exact Mass501.11
IUPAC Namemethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate
SMILESCOC(=O)C(=CNc1ccc(OC)cc1)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIInChI=1S/C25H19ClF3N3O3/c1-34-17-9-7-16(8-10-17)30-13-19(24(33)35-2)20-14-32(22-6-4-3-5-18(20)22)23-21(26)11-15(12-31-23)25(27,28)29/h3-14,30H,1-2H3
InChIKeyYJTNCFSFOVVCJV-UHFFFAOYSA-N
XLogP6.33
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.89
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-2-oxoacetamide
CID 3270209
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide
CID 3702021
(NE)-N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]methylidene]hydroxylamine
CID 20850729
methyl (Z)-3-(1,3-benzodioxol-5-ylamino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 6517584
methyl 3-(3-chloro-2-methylanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 3315143
3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-N,N-dimethylpropan-1-amine
CID 170866888
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-phenoxyphenyl)pyrrole-2-carboxamide
CID 69084581
methyl 3-(4-chloro-2-fluoroanilino)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enoate
CID 3850728
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-3-yl]-2,2,2-trifluoroethanone
CID 24959859
2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile
CID 4189201
methyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(2,3,4-trifluoroanilino)prop-2-enoate
CID 3753340
1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone
CID 87442017

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate?
The IUPAC name of methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate (CID 4586234) is methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate.
What is the SMILES notation for methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate?
The canonical SMILES for methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate is COC(=O)C(=CNc1ccc(OC)cc1)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12.
What is the InChIKey of methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate?
The InChIKey is YJTNCFSFOVVCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O3/c1-34-17-9-7-16(8-10-17)30-13-19(24(33)35-2)20-14-32(22-6-4-3-5-18(20)22)23-21(26)11-15(12-31-23)25(27,28)29/h3-14,30H,1-2H3.
What are the key properties of methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate?
methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate has a molecular weight of 501.89 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-3-(4-methoxyanilino)prop-2-enoate is sourced from PubChem (CID 4586234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).