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

C24H22ClN5O — CID 68749234

IUPAC1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride
SMILESCc1ccc(NC(=O)Nc2cccc3c2ccn3Cc2c[nH]c3ncccc23)cc1.Cl
InChIInChI=1S/C24H21N5O.ClH/c1-16-7-9-18(10-8-16)27-24(30)28-21-5-2-6-22-20(21)11-13-29(22)15-17-14-26-23-19(17)4-3-12-25-23;/h2-14H,15H2,1H3,(H,25,26)(H2,27,28,30);1H
InChIKeyXGWFACVNCJFPKT-UHFFFAOYSA-N
MW431.93 g/mol
LogP5.94
Rot. Bonds4

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

1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride (PubChem CID 68749234) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride
PubChem CID68749234
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride
SMILESCc1ccc(NC(=O)Nc2cccc3c2ccn3Cc2c[nH]c3ncccc23)cc1.Cl
InChIInChI=1S/C24H21N5O.ClH/c1-16-7-9-18(10-8-16)27-24(30)28-21-5-2-6-22-20(21)11-13-29(22)15-17-14-26-23-19(17)4-3-12-25-23;/h2-14H,15H2,1H3,(H,25,26)(H2,27,28,30);1H
InChIKeyXGWFACVNCJFPKT-UHFFFAOYSA-N
XLogP5.94
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.93
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride?
The IUPAC name of 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride (CID 68749234) is 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride.
What is the SMILES notation for 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride?
The canonical SMILES for 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride is Cc1ccc(NC(=O)Nc2cccc3c2ccn3Cc2c[nH]c3ncccc23)cc1.Cl.
What is the InChIKey of 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride?
The InChIKey is XGWFACVNCJFPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O.ClH/c1-16-7-9-18(10-8-16)27-24(30)28-21-5-2-6-22-20(21)11-13-29(22)15-17-14-26-23-19(17)4-3-12-25-23;/h2-14H,15H2,1H3,(H,25,26)(H2,27,28,30);1H.
What are the key properties of 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride?
1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride has a molecular weight of 431.93 g/mol, XLogP of 5.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]urea;hydrochloride is sourced from PubChem (CID 68749234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).