methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate

C26H21F3N2O2 — CID 90153160

IUPACmethyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H21F3N2O2/c1-33-25(32)22-15-17(16-2-3-16)4-10-23(22)30-20-7-11-24-18(14-20)12-13-31(24)21-8-5-19(6-9-21)26(27,28)29/h4-16,30H,2-3H2,1H3
InChIKeyPBKDMTORDAMFCZ-UHFFFAOYSA-N
MW450.46 g/mol
LogP7.06
Rot. Bonds5

About methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate

methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate (PubChem CID 90153160) has the molecular formula C26H21F3N2O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate
PubChem CID90153160
Molecular FormulaC26H21F3N2O2
Molecular Weight450.46 g/mol
Exact Mass450.16
IUPAC Namemethyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H21F3N2O2/c1-33-25(32)22-15-17(16-2-3-16)4-10-23(22)30-20-7-11-24-18(14-20)12-13-31(24)21-8-5-19(6-9-21)26(27,28)29/h4-16,30H,2-3H2,1H3
InChIKeyPBKDMTORDAMFCZ-UHFFFAOYSA-N
XLogP7.06
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate with MolForge

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Related Compounds

(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
Methyl 2-[[2-(1-methoxyindol-3-yl)acetyl]amino]benzoate
CID 141490321
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
CID 164946663
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
Ethyl 2-(3-aminophenyl)indolizine-1-carboxylate
CID 1481502
1-[1-Naphthalenyl(oxo)methyl]-3-indolecarboxylic acid methyl ester
CID 2016258
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
(2-Anilino-2-oxoethyl) 1-methylindole-3-carboxylate
CID 16307836
methyl 1-(4-fluorobenzyl)-1H-indole-3-carboxylate
CID 951976
Methyl 3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-1H-indole-5-carboxylate
CID 14973214
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid methyl ester
CID 19936446

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate (CID 90153160) is methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1ccc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate?
The InChIKey is PBKDMTORDAMFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2/c1-33-25(32)22-15-17(16-2-3-16)4-10-23(22)30-20-7-11-24-18(14-20)12-13-31(24)21-8-5-19(6-9-21)26(27,28)29/h4-16,30H,2-3H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate?
methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate has a molecular weight of 450.46 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[[1-[4-(trifluoromethyl)phenyl]indol-5-yl]amino]benzoate is sourced from PubChem (CID 90153160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).