N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid

C31H31F4N3O3 — CID 25003432

IUPACN-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCCNCC.O=C(O)c1ccc(C2(NC(=O)c3cc(F)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIInChI=1S/C27H20F4N2O3.C4H11N/c28-21-13-18-9-12-33(15-16-1-5-20(6-2-16)27(29,30)31)23(18)22(14-21)24(34)32-26(10-11-26)19-7-3-17(4-8-19)25(35)36;1-3-5-4-2/h1-9,12-14H,10-11,15H2,(H,32,34)(H,35,36);5H,3-4H2,1-2H3
InChIKeyQKKQNEURKSWVNF-UHFFFAOYSA-N
MW569.60 g/mol
LogP6.58
Rot. Bonds8

About N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid

N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 25003432) has the molecular formula C31H31F4N3O3 and a molecular weight of 569.60 g/mol. Its IUPAC name is N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound NameN-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID25003432
Molecular FormulaC31H31F4N3O3
Molecular Weight569.60 g/mol
Exact Mass569.23
IUPAC NameN-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCCNCC.O=C(O)c1ccc(C2(NC(=O)c3cc(F)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIInChI=1S/C27H20F4N2O3.C4H11N/c28-21-13-18-9-12-33(15-16-1-5-20(6-2-16)27(29,30)31)23(18)22(14-21)24(34)32-26(10-11-26)19-7-3-17(4-8-19)25(35)36;1-3-5-4-2/h1-9,12-14H,10-11,15H2,(H,32,34)(H,35,36);5H,3-4H2,1-2H3
InChIKeyQKKQNEURKSWVNF-UHFFFAOYSA-N
XLogP6.58
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[[5-(4-methylpiperazin-1-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771760
4-[1-[[5-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 175932810
4-[1-[[5-(3,5-difluorophenyl)-1-[(3-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176773247
4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 44626390
2-[(2S,4S)-3-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]acetic acid
CID 170209739
[4-[1-[[1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]phenyl] formate
CID 88552390
4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 158758183
4-[1-[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771774
4-[1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrrolo[2,3-g]indazole-5-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772660
4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176773076
4-[1-[[5-(3-methylsulfonylphenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176771456
4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid
CID 176772247

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 25003432) is N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is CCNCC.O=C(O)c1ccc(C2(NC(=O)c3cc(F)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1.
What is the InChIKey of N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is QKKQNEURKSWVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N2O3.C4H11N/c28-21-13-18-9-12-33(15-16-1-5-20(6-2-16)27(29,30)31)23(18)22(14-21)24(34)32-26(10-11-26)19-7-3-17(4-8-19)25(35)36;1-3-5-4-2/h1-9,12-14H,10-11,15H2,(H,32,34)(H,35,36);5H,3-4H2,1-2H3.
What are the key properties of N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?
N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 569.60 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;4-[1-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 25003432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).