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

C23H17ClFN5O — CID 50995493

IUPAC1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
SMILESO=C(Nc1c(F)cccc1Cl)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
InChIInChI=1S/C23H17ClFN5O/c24-17-5-1-6-18(25)21(17)29-23(31)28-19-7-2-8-20-16(19)9-11-30(20)13-14-12-27-22-15(14)4-3-10-26-22/h1-12H,13H2,(H,26,27)(H2,28,29,31)
InChIKeyXUGFSQUHKYVHKI-UHFFFAOYSA-N
MW433.87 g/mol
LogP6.00
Rot. Bonds4

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

1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea (PubChem CID 50995493) 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-3-ylmethyl)indol-4-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
PubChem CID50995493
Molecular FormulaC23H17ClFN5O
Molecular Weight433.87 g/mol
Exact Mass433.11
IUPAC Name1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea
SMILESO=C(Nc1c(F)cccc1Cl)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
InChIInChI=1S/C23H17ClFN5O/c24-17-5-1-6-18(25)21(17)29-23(31)28-19-7-2-8-20-16(19)9-11-30(20)13-14-12-27-22-15(14)4-3-10-26-22/h1-12H,13H2,(H,26,27)(H2,28,29,31)
InChIKeyXUGFSQUHKYVHKI-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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea (CID 50995493) is 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea is O=C(Nc1c(F)cccc1Cl)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea?
The InChIKey is XUGFSQUHKYVHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O/c24-17-5-1-6-18(25)21(17)29-23(31)28-19-7-2-8-20-16(19)9-11-30(20)13-14-12-27-22-15(14)4-3-10-26-22/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-3-ylmethyl)indol-4-yl]urea?
1-(2-chloro-6-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-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-3-ylmethyl)indol-4-yl]urea is sourced from PubChem (CID 50995493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).