3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate

C21H14N3O2- — CID 90657759

IUPAC3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate
SMILESO=C([O-])c1[nH]c(-c2c[nH]c3ccccc23)cc1-c1c[nH]c2ccccc12
InChIInChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)/p-1
InChIKeySFLGFRJGKHRRID-UHFFFAOYSA-M
MW340.36 g/mol
LogP3.67
Rot. Bonds3

About 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate

3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate (PubChem CID 90657759) has the molecular formula C21H14N3O2- and a molecular weight of 340.36 g/mol. Its IUPAC name is 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate
PubChem CID90657759
Molecular FormulaC21H14N3O2-
Molecular Weight340.36 g/mol
Exact Mass340.11
IUPAC Name3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate
SMILESO=C([O-])c1[nH]c(-c2c[nH]c3ccccc23)cc1-c1c[nH]c2ccccc12
InChIInChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)/p-1
InChIKeySFLGFRJGKHRRID-UHFFFAOYSA-M
XLogP3.67
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Carmoxirole
CID 57364
Propyl beta-carboline-3-carboxylate
CID 123662
9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
Chromopyrrolic acid
CID 11326613
Lynamicin B
CID 11271102
ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037317
Lycogarubin B
CID 11441783
4-Methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041786

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate (CID 90657759) is 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate is O=C([O-])c1[nH]c(-c2c[nH]c3ccccc23)cc1-c1c[nH]c2ccccc12.
What is the InChIKey of 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is SFLGFRJGKHRRID-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)/p-1.
What are the key properties of 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1H-indol-3-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 90657759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).