3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C33H25FN2O4 — CID 146000258

IUPAC3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1cccc(Cn2ccc3cc(F)c(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C33H25FN2O4/c1-40-33(39)27-7-3-5-22(15-27)20-36-13-11-25-16-29(34)28(18-31(25)36)24-9-8-23-10-12-35(30(23)17-24)19-21-4-2-6-26(14-21)32(37)38/h2-18H,19-20H2,1H3,(H,37,38)
InChIKeyZXEKKTLNNNDPGE-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.98
Rot. Bonds7

About 3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 146000258) has the molecular formula C33H25FN2O4 and a molecular weight of 532.57 g/mol. Its IUPAC name is 3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID146000258
Molecular FormulaC33H25FN2O4
Molecular Weight532.57 g/mol
Exact Mass532.18
IUPAC Name3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1cccc(Cn2ccc3cc(F)c(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C33H25FN2O4/c1-40-33(39)27-7-3-5-22(15-27)20-36-13-11-25-16-29(34)28(18-31(25)36)24-9-8-23-10-12-35(30(23)17-24)19-21-4-2-6-26(14-21)32(37)38/h2-18H,19-20H2,1H3,(H,37,38)
InChIKeyZXEKKTLNNNDPGE-UHFFFAOYSA-N
XLogP6.98
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
4-[2-Oxo-8-[[1-propan-2-yl-4-(2,3,4-trifluorophenyl)indol-3-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 89573623
methyl 1-methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylate
CID 5327679
2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-6-yl)ethyl benzoate
CID 294609
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
4-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9822631
3-[[6-[1-[(4-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 53345708
1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)indole-5-carboxylic acid
CID 71584530
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682147
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
4-[2-Oxo-8-[[1-propan-2-yl-5-(2,3,4-trifluorophenyl)indol-3-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56847843
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10368239

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 146000258) is 3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is COC(=O)c1cccc(Cn2ccc3cc(F)c(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is ZXEKKTLNNNDPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN2O4/c1-40-33(39)27-7-3-5-22(15-27)20-36-13-11-25-16-29(34)28(18-31(25)36)24-9-8-23-10-12-35(30(23)17-24)19-21-4-2-6-26(14-21)32(37)38/h2-18H,19-20H2,1H3,(H,37,38).
What are the key properties of 3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 532.57 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-fluoro-1-[(3-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).