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

C23H19ClFN5O — CID 68755340

IUPAC1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride
SMILESCl.O=C(Nc1ccccc1F)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
InChIInChI=1S/C23H18FN5O.ClH/c24-18-6-1-2-7-20(18)28-23(30)27-19-8-3-9-21-17(19)10-12-29(21)14-15-13-26-22-16(15)5-4-11-25-22;/h1-13H,14H2,(H,25,26)(H2,27,28,30);1H
InChIKeyNOVSFOARJODNDX-UHFFFAOYSA-N
MW435.89 g/mol
LogP5.77
Rot. Bonds4

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

1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride (PubChem CID 68755340) has the molecular formula C23H19ClFN5O and a molecular weight of 435.89 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride
PubChem CID68755340
Molecular FormulaC23H19ClFN5O
Molecular Weight435.89 g/mol
Exact Mass435.13
IUPAC Name1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride
SMILESCl.O=C(Nc1ccccc1F)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
InChIInChI=1S/C23H18FN5O.ClH/c24-18-6-1-2-7-20(18)28-23(30)27-19-8-3-9-21-17(19)10-12-29(21)14-15-13-26-22-16(15)5-4-11-25-22;/h1-13H,14H2,(H,25,26)(H2,27,28,30);1H
InChIKeyNOVSFOARJODNDX-UHFFFAOYSA-N
XLogP5.77
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.89
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride?
The IUPAC name of 1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride (CID 68755340) is 1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride?
The canonical SMILES for 1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride is Cl.O=C(Nc1ccccc1F)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12.
What is the InChIKey of 1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride?
The InChIKey is NOVSFOARJODNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O.ClH/c24-18-6-1-2-7-20(18)28-23(30)27-19-8-3-9-21-17(19)10-12-29(21)14-15-13-26-22-16(15)5-4-11-25-22;/h1-13H,14H2,(H,25,26)(H2,27,28,30);1H.
What are the key properties of 1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride?
1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride has a molecular weight of 435.89 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride is sourced from PubChem (CID 68755340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).