3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

C32H25N3O3 — CID 90682144

IUPAC3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESNC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C32H25N3O3/c33-31(36)27-5-1-3-21(15-27)19-34-13-11-23-7-9-25(17-29(23)34)26-10-8-24-12-14-35(30(24)18-26)20-22-4-2-6-28(16-22)32(37)38/h1-18H,19-20H2,(H2,33,36)(H,37,38)
InChIKeyGDBHAQJDHPLBQH-UHFFFAOYSA-N
MW499.57 g/mol
LogP6.16
Rot. Bonds7

About 3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 90682144) has the molecular formula C32H25N3O3 and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID90682144
Molecular FormulaC32H25N3O3
Molecular Weight499.57 g/mol
Exact Mass499.19
IUPAC Name3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESNC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C32H25N3O3/c33-31(36)27-5-1-3-21(15-27)19-34-13-11-23-7-9-25(17-29(23)34)26-10-8-24-12-14-35(30(24)18-26)20-22-4-2-6-28(16-22)32(37)38/h1-18H,19-20H2,(H2,33,36)(H,37,38)
InChIKeyGDBHAQJDHPLBQH-UHFFFAOYSA-N
XLogP6.16
TPSA90.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid (CID 90682144) is 3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is NC(=O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is GDBHAQJDHPLBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O3/c33-31(36)27-5-1-3-21(15-27)19-34-13-11-23-7-9-25(17-29(23)34)26-10-8-24-12-14-35(30(24)18-26)20-22-4-2-6-28(16-22)32(37)38/h1-18H,19-20H2,(H2,33,36)(H,37,38).
What are the key properties of 3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 499.57 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(3-carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90682144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).