5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane

C37H40F3N3O5 — CID 142136200

IUPAC5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane
SMILESC/C=C(\C=C(/C)Cn1c(C(=O)O)c(-c2ccc(OC)cc2)c2cc(OCCCN(C)c3nc4ccccc4o3)ccc21)C(F)(F)F.CC
InChIInChI=1S/C35H34F3N3O5.C2H6/c1-5-24(35(36,37)38)19-22(2)21-41-29-16-15-26(45-18-8-17-40(3)34-39-28-9-6-7-10-30(28)46-34)20-27(29)31(32(41)33(42)43)23-11-13-25(44-4)14-12-23;1-2/h5-7,9-16,19-20H,8,17-18,21H2,1-4H3,(H,42,43);1-2H3/b22-19+,24-5+;
InChIKeyVPKXAIGORJUBOG-PLODJUPWSA-N
MW663.74 g/mol
LogP9.54
Rot. Bonds12

About 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane

5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane (PubChem CID 142136200) has the molecular formula C37H40F3N3O5 and a molecular weight of 663.74 g/mol. Its IUPAC name is 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane
PubChem CID142136200
Molecular FormulaC37H40F3N3O5
Molecular Weight663.74 g/mol
Exact Mass663.29
IUPAC Name5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane
SMILESC/C=C(\C=C(/C)Cn1c(C(=O)O)c(-c2ccc(OC)cc2)c2cc(OCCCN(C)c3nc4ccccc4o3)ccc21)C(F)(F)F.CC
InChIInChI=1S/C35H34F3N3O5.C2H6/c1-5-24(35(36,37)38)19-22(2)21-41-29-16-15-26(45-18-8-17-40(3)34-39-28-9-6-7-10-30(28)46-34)20-27(29)31(32(41)33(42)43)23-11-13-25(44-4)14-12-23;1-2/h5-7,9-16,19-20H,8,17-18,21H2,1-4H3,(H,42,43);1-2H3/b22-19+,24-5+;
InChIKeyVPKXAIGORJUBOG-PLODJUPWSA-N
XLogP9.54
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane with MolForge

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Related Compounds

2-(3-((Benzo[d]oxazol-2-yl(3-(3,4-dimethylphenoxy)propyl)amino)methyl)phenoxy)butanoic acid
CID 44440791
3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid
CID 10840711
2-(3-(2-(Benzo[d]oxazol-2-yl(3-phenoxypropyl)amino)ethyl)phenoxy)butanoic acid
CID 21054981
2-(3-(2-(Benzo[d]oxazol-2-yl(3-phenoxypropyl)amino)ethyl)phenoxy)propanoic acid
CID 21054982
6-[(4S)-Fluoro-1-[2-(2-methylphenyl)amino-6-benzoxazolylacetyl]-(2S)-pyrrolidinylmethoxy]hexanoic acid
CID 44571249
4-[(4S)-fluoro-1-[2-(2-methylphenylamino)-6-benzoxazolylacetyl]-(2S)-pyrrolidinylmethoxy]benzoic acid
CID 44571295
(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58977773
2-[3-Fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571543
2-[3-Fluoro-7-[(6-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571602
3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-[3-(trifluoromethyl)benzoyl]anilino]propanoic acid
CID 10627451
3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-[4-(trifluoromethyl)benzoyl]anilino]propanoic acid
CID 10698874
3-[4-[2-[1,3-Benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-[2-(trifluoromethyl)benzoyl]anilino]propanoic acid
CID 10746194

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane?
The IUPAC name of 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane (CID 142136200) is 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane.
What is the SMILES notation for 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane?
The canonical SMILES for 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane is C/C=C(\C=C(/C)Cn1c(C(=O)O)c(-c2ccc(OC)cc2)c2cc(OCCCN(C)c3nc4ccccc4o3)ccc21)C(F)(F)F.CC.
What is the InChIKey of 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane?
The InChIKey is VPKXAIGORJUBOG-PLODJUPWSA-N. The full InChI is InChI=1S/C35H34F3N3O5.C2H6/c1-5-24(35(36,37)38)19-22(2)21-41-29-16-15-26(45-18-8-17-40(3)34-39-28-9-6-7-10-30(28)46-34)20-27(29)31(32(41)33(42)43)23-11-13-25(44-4)14-12-23;1-2/h5-7,9-16,19-20H,8,17-18,21H2,1-4H3,(H,42,43);1-2H3/b22-19+,24-5+;.
What are the key properties of 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane?
5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane has a molecular weight of 663.74 g/mol, XLogP of 9.54, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[(2E,4E)-2-methyl-4-(trifluoromethyl)hexa-2,4-dienyl]indole-2-carboxylic acid;ethane is sourced from PubChem (CID 142136200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).