3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid

C19H14N2O4 — CID 16749196

IUPAC3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)O)cc34)c2c1
InChIInChI=1S/C19H14N2O4/c22-18(23)10-1-3-16-14(6-10)12(8-20-16)5-13-9-21-17-4-2-11(19(24)25)7-15(13)17/h1-4,6-9,20-21H,5H2,(H,22,23)(H,24,25)
InChIKeyWMOTXJFYJGHGHF-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.64
Rot. Bonds4

About 3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid

3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid (PubChem CID 16749196) has the molecular formula C19H14N2O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
PubChem CID16749196
Molecular FormulaC19H14N2O4
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)O)cc34)c2c1
InChIInChI=1S/C19H14N2O4/c22-18(23)10-1-3-16-14(6-10)12(8-20-16)5-13-9-21-17-4-2-11(19(24)25)7-15(13)17/h1-4,6-9,20-21H,5H2,(H,22,23)(H,24,25)
InChIKeyWMOTXJFYJGHGHF-UHFFFAOYSA-N
XLogP3.64
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid (CID 16749196) is 3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)O)cc34)c2c1.
What is the InChIKey of 3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid?
The InChIKey is WMOTXJFYJGHGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4/c22-18(23)10-1-3-16-14(6-10)12(8-20-16)5-13-9-21-17-4-2-11(19(24)25)7-15(13)17/h1-4,6-9,20-21H,5H2,(H,22,23)(H,24,25).
What are the key properties of 3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid?
3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-carboxy-1H-indol-3-yl)methyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 16749196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).