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

C36H30N4O2 — CID 153352960

IUPAC2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole
SMILESCC(c1[nH]c2ccccc2c1C(=O)O)c1c[nH]c2ccccc12.c1ccc2[nH]c(Cc3c[nH]c4ccccc34)cc2c1
InChIInChI=1S/C19H16N2O2.C17H14N2/c1-11(14-10-20-15-8-4-2-6-12(14)15)18-17(19(22)23)13-7-3-5-9-16(13)21-18;1-3-7-16-12(5-1)9-14(19-16)10-13-11-18-17-8-4-2-6-15(13)17/h2-11,20-21H,1H3,(H,22,23);1-9,11,18-19H,10H2
InChIKeyRVGFSLRBQYRAQG-UHFFFAOYSA-N
MW550.66 g/mol
LogP8.74
Rot. Bonds5

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

2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole (PubChem CID 153352960) has the molecular formula C36H30N4O2 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole.

Molecular Properties

Compound Name2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole
PubChem CID153352960
Molecular FormulaC36H30N4O2
Molecular Weight550.66 g/mol
Exact Mass550.24
IUPAC Name2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole
SMILESCC(c1[nH]c2ccccc2c1C(=O)O)c1c[nH]c2ccccc12.c1ccc2[nH]c(Cc3c[nH]c4ccccc34)cc2c1
InChIInChI=1S/C19H16N2O2.C17H14N2/c1-11(14-10-20-15-8-4-2-6-12(14)15)18-17(19(22)23)13-7-3-5-9-16(13)21-18;1-3-7-16-12(5-1)9-14(19-16)10-13-11-18-17-8-4-2-6-15(13)17/h2-11,20-21H,1H3,(H,22,23);1-9,11,18-19H,10H2
InChIKeyRVGFSLRBQYRAQG-UHFFFAOYSA-N
XLogP8.74
TPSA100.46 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 58.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 101

Analyze 2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole with MolForge

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Related Compounds

methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate
CID 149261750
2-propan-2-yl-1H-indole-3-carboxylic acid
CID 84671443
6-chloro-3-(1H-indol-2-ylmethyl)-1H-indole
CID 134502336
2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde
CID 146186277
2-acetamido-3-(1H-indol-3-yl)-N-(1H-indol-2-ylmethyl)propanamide
CID 47086404
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
3-[(5-phenyl-1H-pyrrol-2-yl)methyl]-1H-indole
CID 70680091
(2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid
CID 142164854
7-(1H-indol-2-yl)-7-(1H-indol-3-yl)heptanoic acid
CID 66993431
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
4-bromo-3-(1H-indol-2-ylmethyl)-1H-indole
CID 134502321

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole?
The IUPAC name of 2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole (CID 153352960) is 2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole.
What is the SMILES notation for 2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole?
The canonical SMILES for 2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole is CC(c1[nH]c2ccccc2c1C(=O)O)c1c[nH]c2ccccc12.c1ccc2[nH]c(Cc3c[nH]c4ccccc34)cc2c1.
What is the InChIKey of 2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole?
The InChIKey is RVGFSLRBQYRAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2.C17H14N2/c1-11(14-10-20-15-8-4-2-6-12(14)15)18-17(19(22)23)13-7-3-5-9-16(13)21-18;1-3-7-16-12(5-1)9-14(19-16)10-13-11-18-17-8-4-2-6-15(13)17/h2-11,20-21H,1H3,(H,22,23);1-9,11,18-19H,10H2.
What are the key properties of 2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole?
2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole has a molecular weight of 550.66 g/mol, XLogP of 8.74, 5 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]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole is sourced from PubChem (CID 153352960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).