1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea

C23H18BrN5O — CID 68753178

IUPAC1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
InChIInChI=1S/C23H18BrN5O/c24-16-4-6-17(7-5-16)27-23(30)28-20-2-1-3-21-19(20)10-13-29(21)14-15-8-11-25-22-18(15)9-12-26-22/h1-13H,14H2,(H,25,26)(H2,27,28,30)
InChIKeyHTHTYDOPEXUVLL-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.97
Rot. Bonds4

About 1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea

1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (PubChem CID 68753178) has the molecular formula C23H18BrN5O and a molecular weight of 460.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
PubChem CID68753178
Molecular FormulaC23H18BrN5O
Molecular Weight460.34 g/mol
Exact Mass459.07
IUPAC Name1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
InChIInChI=1S/C23H18BrN5O/c24-16-4-6-17(7-5-16)27-23(30)28-20-2-1-3-21-19(20)10-13-29(21)14-15-8-11-25-22-18(15)9-12-26-22/h1-13H,14H2,(H,25,26)(H2,27,28,30)
InChIKeyHTHTYDOPEXUVLL-UHFFFAOYSA-N
XLogP5.97
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea with MolForge

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

Launch Full Analysis

Related Compounds

Meridianin C
CID 10017019
N-(3-bromophenyl)-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328243
N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 5328392
N-(3-bromophenyl)-9-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 5328393
N-(2-methyl-4-(2-(pyrrolidin-1-yl)ethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 16046217
N-(3-bromophenyl)-8-[3-(dimethylamino)propyl]-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328288
2-[({4-[(3-bromophenyl)amino]-8H-pyrrolo[3,2-g]quinazolin-6-yl}methyl)(2-hydroxyethyl)amino]ethan-1-ol
CID 5328292
N-(3-bromophenyl)-6-[(dimethylamino)methyl]-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328293
N-(3-bromophenyl)-6-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-8H-pyrrolo[3,2-g]quinazolin-4-amine
CID 5328295
4-N-(3-bromo-1H-indol-5-yl)quinazoline-4,6-diamine
CID 160882771
pan-HER-IN-1
CID 163408815
N'-(8-bromo-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
CID 929778

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (CID 68753178) is 1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is O=C(Nc1ccc(Br)cc1)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12.
What is the InChIKey of 1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The InChIKey is HTHTYDOPEXUVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O/c24-16-4-6-17(7-5-16)27-23(30)28-20-2-1-3-21-19(20)10-13-29(21)14-15-8-11-25-22-18(15)9-12-26-22/h1-13H,14H2,(H,25,26)(H2,27,28,30).
What are the key properties of 1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea has a molecular weight of 460.34 g/mol, XLogP of 5.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 68753178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).