3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid

C23H17N3O4 — CID 11338520

IUPAC3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)c1[nH]c(C(=O)O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C23H17N3O4/c1-30-23(29)21-19(15-11-25-17-9-5-3-7-13(15)17)18(20(26-21)22(27)28)14-10-24-16-8-4-2-6-12(14)16/h2-11,24-26H,1H3,(H,27,28)
InChIKeyCUKHLCPFGKVMHR-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.80
Rot. Bonds4

About 3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid

3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 11338520) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid
PubChem CID11338520
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)c1[nH]c(C(=O)O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12
InChIInChI=1S/C23H17N3O4/c1-30-23(29)21-19(15-11-25-17-9-5-3-7-13(15)17)18(20(26-21)22(27)28)14-10-24-16-8-4-2-6-12(14)16/h2-11,24-26H,1H3,(H,27,28)
InChIKeyCUKHLCPFGKVMHR-UHFFFAOYSA-N
XLogP4.80
TPSA110.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid (CID 11338520) is 3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid is COC(=O)c1[nH]c(C(=O)O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12.
What is the InChIKey of 3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is CUKHLCPFGKVMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-30-23(29)21-19(15-11-25-17-9-5-3-7-13(15)17)18(20(26-21)22(27)28)14-10-24-16-8-4-2-6-12(14)16/h2-11,24-26H,1H3,(H,27,28).
What are the key properties of 3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid?
3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 399.41 g/mol, XLogP of 4.80, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 11338520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).