3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C38H30N2O3 — CID 90682151

IUPAC3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(COc7ccccc7)cc6)c5c4)cc32)c1
InChIInChI=1S/C38H30N2O3/c41-38(42)34-6-4-5-29(21-34)25-40-20-18-31-14-16-33(23-37(31)40)32-15-13-30-17-19-39(36(30)22-32)24-27-9-11-28(12-10-27)26-43-35-7-2-1-3-8-35/h1-23H,24-26H2,(H,41,42)
InChIKeyDMPBWXPRHSGLEN-UHFFFAOYSA-N
MW562.67 g/mol
LogP8.64
Rot. Bonds9

About 3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682151) has the molecular formula C38H30N2O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682151
Molecular FormulaC38H30N2O3
Molecular Weight562.67 g/mol
Exact Mass562.23
IUPAC Name3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(COc7ccccc7)cc6)c5c4)cc32)c1
InChIInChI=1S/C38H30N2O3/c41-38(42)34-6-4-5-29(21-34)25-40-20-18-31-14-16-33(23-37(31)40)32-15-13-30-17-19-39(36(30)22-32)24-27-9-11-28(12-10-27)26-43-35-7-2-1-3-8-35/h1-23H,24-26H2,(H,41,42)
InChIKeyDMPBWXPRHSGLEN-UHFFFAOYSA-N
XLogP8.64
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 90682151) is 3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6ccc(COc7ccccc7)cc6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is DMPBWXPRHSGLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2O3/c41-38(42)34-6-4-5-29(21-34)25-40-20-18-31-14-16-33(23-37(31)40)32-15-13-30-17-19-39(36(30)22-32)24-27-9-11-28(12-10-27)26-43-35-7-2-1-3-8-35/h1-23H,24-26H2,(H,41,42).
What are the key properties of 3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 562.67 g/mol, XLogP of 8.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[[4-(phenoxymethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).