1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea

C23H17ClFN5O — CID 50996737

IUPAC1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
SMILESO=C(Nc1c(F)cccc1Cl)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
InChIInChI=1S/C23H17ClFN5O/c24-17-3-1-4-18(25)21(17)29-23(31)28-19-5-2-6-20-16(19)9-12-30(20)13-14-7-10-26-22-15(14)8-11-27-22/h1-12H,13H2,(H,26,27)(H2,28,29,31)
InChIKeyNZRPOFSWVYXSJK-UHFFFAOYSA-N
MW433.87 g/mol
LogP6.00
Rot. Bonds4

About 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea

1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (PubChem CID 50996737) has the molecular formula C23H17ClFN5O and a molecular weight of 433.87 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
PubChem CID50996737
Molecular FormulaC23H17ClFN5O
Molecular Weight433.87 g/mol
Exact Mass433.11
IUPAC Name1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea
SMILESO=C(Nc1c(F)cccc1Cl)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
InChIInChI=1S/C23H17ClFN5O/c24-17-3-1-4-18(25)21(17)29-23(31)28-19-5-2-6-20-16(19)9-12-30(20)13-14-7-10-26-22-15(14)8-11-27-22/h1-12H,13H2,(H,26,27)(H2,28,29,31)
InChIKeyNZRPOFSWVYXSJK-UHFFFAOYSA-N
XLogP6.00
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.87
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(2-chloro-6-fluorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea (CID 50996737) is 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is O=C(Nc1c(F)cccc1Cl)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
The InChIKey is NZRPOFSWVYXSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O/c24-17-3-1-4-18(25)21(17)29-23(31)28-19-5-2-6-20-16(19)9-12-30(20)13-14-7-10-26-22-15(14)8-11-27-22/h1-12H,13H2,(H,26,27)(H2,28,29,31).
What are the key properties of 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea?
1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea has a molecular weight of 433.87 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 50996737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).