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

C32H25FN2O3 — CID 146000748

IUPAC3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(Cn2ccc3cc(F)c(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C32H25FN2O3/c1-38-27-7-3-5-22(15-27)20-35-13-11-25-16-29(33)28(18-31(25)35)24-9-8-23-10-12-34(30(23)17-24)19-21-4-2-6-26(14-21)32(36)37/h2-18H,19-20H2,1H3,(H,36,37)
InChIKeyVMDWOLUVDRASFP-UHFFFAOYSA-N
MW504.56 g/mol
LogP7.21
Rot. Bonds7

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

3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 146000748) has the molecular formula C32H25FN2O3 and a molecular weight of 504.56 g/mol. Its IUPAC name is 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID146000748
Molecular FormulaC32H25FN2O3
Molecular Weight504.56 g/mol
Exact Mass504.18
IUPAC Name3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(Cn2ccc3cc(F)c(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C32H25FN2O3/c1-38-27-7-3-5-22(15-27)20-35-13-11-25-16-29(33)28(18-31(25)35)24-9-8-23-10-12-34(30(23)17-24)19-21-4-2-6-26(14-21)32(36)37/h2-18H,19-20H2,1H3,(H,36,37)
InChIKeyVMDWOLUVDRASFP-UHFFFAOYSA-N
XLogP7.21
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 146000748) is 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is COc1cccc(Cn2ccc3cc(F)c(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is VMDWOLUVDRASFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O3/c1-38-27-7-3-5-22(15-27)20-35-13-11-25-16-29(33)28(18-31(25)35)24-9-8-23-10-12-34(30(23)17-24)19-21-4-2-6-26(14-21)32(36)37/h2-18H,19-20H2,1H3,(H,36,37).
What are the key properties of 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 504.56 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-fluoro-1-[(3-methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).