1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea

C27H24N4O2S — CID 23646855

IUPAC1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1
InChIInChI=1S/C27H24N4O2S/c32-26-22(7-2-8-23(26)25-15-20-17-28-11-10-24(20)31-25)19-5-1-4-18(14-19)16-30-27(33)29-12-9-21-6-3-13-34-21/h1-8,10-11,13-15,17,31-32H,9,12,16H2,(H2,29,30,33)
InChIKeyKPPSSTMACCTXOO-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.71
Rot. Bonds7

About 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea

1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea (PubChem CID 23646855) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea
PubChem CID23646855
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1
InChIInChI=1S/C27H24N4O2S/c32-26-22(7-2-8-23(26)25-15-20-17-28-11-10-24(20)31-25)19-5-1-4-18(14-19)16-30-27(33)29-12-9-21-6-3-13-34-21/h1-8,10-11,13-15,17,31-32H,9,12,16H2,(H2,29,30,33)
InChIKeyKPPSSTMACCTXOO-UHFFFAOYSA-N
XLogP5.71
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea (CID 23646855) is 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea is O=C(NCCc1cccs1)NCc1cccc(-c2cccc(-c3cc4cnccc4[nH]3)c2O)c1.
What is the InChIKey of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is KPPSSTMACCTXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c32-26-22(7-2-8-23(26)25-15-20-17-28-11-10-24(20)31-25)19-5-1-4-18(14-19)16-30-27(33)29-12-9-21-6-3-13-34-21/h1-8,10-11,13-15,17,31-32H,9,12,16H2,(H2,29,30,33).
What are the key properties of 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea?
1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 468.58 g/mol, XLogP of 5.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-hydroxy-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 23646855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).