2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid

C36H28N4O2 — CID 146190281

IUPAC2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid
SMILESCC(c1[nH]c2ccc(-c3ccc4[nH]cc(Cc5cc6ccccc6[nH]5)c4c3)cc2c1C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C36H28N4O2/c1-20(29-19-38-31-9-5-3-7-26(29)31)35-34(36(41)42)28-17-22(11-13-33(28)40-35)21-10-12-32-27(16-21)24(18-37-32)15-25-14-23-6-2-4-8-30(23)39-25/h2-14,16-20,37-40H,15H2,1H3,(H,41,42)
InChIKeyOMQUCCCKTRDPSY-UHFFFAOYSA-N
MW548.65 g/mol
LogP8.72
Rot. Bonds6

About 2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid

2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid (PubChem CID 146190281) has the molecular formula C36H28N4O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid
PubChem CID146190281
Molecular FormulaC36H28N4O2
Molecular Weight548.65 g/mol
Exact Mass548.22
IUPAC Name2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid
SMILESCC(c1[nH]c2ccc(-c3ccc4[nH]cc(Cc5cc6ccccc6[nH]5)c4c3)cc2c1C(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C36H28N4O2/c1-20(29-19-38-31-9-5-3-7-26(29)31)35-34(36(41)42)28-17-22(11-13-33(28)40-35)21-10-12-32-27(16-21)24(18-37-32)15-25-14-23-6-2-4-8-30(23)39-25/h2-14,16-20,37-40H,15H2,1H3,(H,41,42)
InChIKeyOMQUCCCKTRDPSY-UHFFFAOYSA-N
XLogP8.72
TPSA100.46 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 58.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid?
The IUPAC name of 2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid (CID 146190281) is 2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid is CC(c1[nH]c2ccc(-c3ccc4[nH]cc(Cc5cc6ccccc6[nH]5)c4c3)cc2c1C(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid?
The InChIKey is OMQUCCCKTRDPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O2/c1-20(29-19-38-31-9-5-3-7-26(29)31)35-34(36(41)42)28-17-22(11-13-33(28)40-35)21-10-12-32-27(16-21)24(18-37-32)15-25-14-23-6-2-4-8-30(23)39-25/h2-14,16-20,37-40H,15H2,1H3,(H,41,42).
What are the key properties of 2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid?
2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid has a molecular weight of 548.65 g/mol, XLogP of 8.72, 6 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 146190281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).