2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate

C26H24N4O2 — CID 57340203

IUPAC2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate
SMILESO=C(OCCN(n1cccc1)n1cccc1)c1cc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C26H24N4O2/c31-26(32-19-18-30(27-14-6-7-15-27)28-16-8-9-17-28)25-20-23-12-4-5-13-24(23)29(25)21-22-10-2-1-3-11-22/h1-17,20H,18-19,21H2
InChIKeyGEGPEOGEYQEDMC-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.55
Rot. Bonds8

About 2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate

2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate (PubChem CID 57340203) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate.

Molecular Properties

Compound Name2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate
PubChem CID57340203
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate
SMILESO=C(OCCN(n1cccc1)n1cccc1)c1cc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C26H24N4O2/c31-26(32-19-18-30(27-14-6-7-15-27)28-16-8-9-17-28)25-20-23-12-4-5-13-24(23)29(25)21-22-10-2-1-3-11-22/h1-17,20H,18-19,21H2
InChIKeyGEGPEOGEYQEDMC-UHFFFAOYSA-N
XLogP4.55
TPSA44.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate?
The IUPAC name of 2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate (CID 57340203) is 2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate.
What is the SMILES notation for 2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate?
The canonical SMILES for 2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate is O=C(OCCN(n1cccc1)n1cccc1)c1cc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate?
The InChIKey is GEGPEOGEYQEDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c31-26(32-19-18-30(27-14-6-7-15-27)28-16-8-9-17-28)25-20-23-12-4-5-13-24(23)29(25)21-22-10-2-1-3-11-22/h1-17,20H,18-19,21H2.
What are the key properties of 2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate?
2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(pyrrol-1-yl)amino]ethyl 1-benzylindole-2-carboxylate is sourced from PubChem (CID 57340203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).