3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid

C35H30F3NO5 — CID 10232423

IUPAC3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(-c3ccc(OCC4CC4)cc3)c3cc(OCc4ccc(C(F)(F)F)cc4)ccc32)c1
InChIInChI=1S/C35H30F3NO5/c1-42-28-4-2-3-24(17-28)19-39-31-16-15-29(44-21-23-7-11-26(12-8-23)35(36,37)38)18-30(31)32(33(39)34(40)41)25-9-13-27(14-10-25)43-20-22-5-6-22/h2-4,7-18,22H,5-6,19-21H2,1H3,(H,40,41)
InChIKeyRSNMQVIXQALFBW-UHFFFAOYSA-N
MW601.62 g/mol
LogP8.45
Rot. Bonds11

About 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid

3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid (PubChem CID 10232423) has the molecular formula C35H30F3NO5 and a molecular weight of 601.62 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid
PubChem CID10232423
Molecular FormulaC35H30F3NO5
Molecular Weight601.62 g/mol
Exact Mass601.21
IUPAC Name3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(-c3ccc(OCC4CC4)cc3)c3cc(OCc4ccc(C(F)(F)F)cc4)ccc32)c1
InChIInChI=1S/C35H30F3NO5/c1-42-28-4-2-3-24(17-28)19-39-31-16-15-29(44-21-23-7-11-26(12-8-23)35(36,37)38)18-30(31)32(33(39)34(40)41)25-9-13-27(14-10-25)43-20-22-5-6-22/h2-4,7-18,22H,5-6,19-21H2,1H3,(H,40,41)
InChIKeyRSNMQVIXQALFBW-UHFFFAOYSA-N
XLogP8.45
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.62
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid with MolForge

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Related Compounds

5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
Mrl24
CID 9958543
2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
1-(5-Carboxypentyl)-5-((2,6-Dichlorobenzyl)Oxy)-1 H-Indole-2-Carboxylic Acid
CID 11113761
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
(3-carbamimidoylphenyl)methyl 5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxylate
CID 11082011
5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
2-{3-[1-(4-Methoxy-benzoyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid
CID 10279905
1h-Indole-3-acetic acid,5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]-
CID 19849814
2-[8-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]acetic acid
CID 49872979

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid?
The IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid (CID 10232423) is 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid?
The canonical SMILES for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)O)c(-c3ccc(OCC4CC4)cc3)c3cc(OCc4ccc(C(F)(F)F)cc4)ccc32)c1.
What is the InChIKey of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid?
The InChIKey is RSNMQVIXQALFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3NO5/c1-42-28-4-2-3-24(17-28)19-39-31-16-15-29(44-21-23-7-11-26(12-8-23)35(36,37)38)18-30(31)32(33(39)34(40)41)25-9-13-27(14-10-25)43-20-22-5-6-22/h2-4,7-18,22H,5-6,19-21H2,1H3,(H,40,41).
What are the key properties of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid?
3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid has a molecular weight of 601.62 g/mol, XLogP of 8.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]indole-2-carboxylic acid is sourced from PubChem (CID 10232423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).