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

C24H23N5O — CID 50996030

IUPAC1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea
SMILESCc1ccc(NC(=O)Nc2cccc3c2CCN3Cc2c[nH]c3ncccc23)cc1
InChIInChI=1S/C24H23N5O/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/h2-10,12,14H,11,13,15H2,1H3,(H,25,26)(H2,27,28,30)
InChIKeyPZDXYHOKBYRZCF-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.08
Rot. Bonds4

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

1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea (PubChem CID 50996030) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea
PubChem CID50996030
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea
SMILESCc1ccc(NC(=O)Nc2cccc3c2CCN3Cc2c[nH]c3ncccc23)cc1
InChIInChI=1S/C24H23N5O/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/h2-10,12,14H,11,13,15H2,1H3,(H,25,26)(H2,27,28,30)
InChIKeyPZDXYHOKBYRZCF-UHFFFAOYSA-N
XLogP5.08
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.08
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)-2,3-dihydroindol-4-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea (CID 50996030) is 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea is Cc1ccc(NC(=O)Nc2cccc3c2CCN3Cc2c[nH]c3ncccc23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea?
The InChIKey is PZDXYHOKBYRZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/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/h2-10,12,14H,11,13,15H2,1H3,(H,25,26)(H2,27,28,30).
What are the key properties of 1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea?
1-(4-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-2,3-dihydroindol-4-yl]urea has a molecular weight of 397.48 g/mol, XLogP of 5.08, 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)-2,3-dihydroindol-4-yl]urea is sourced from PubChem (CID 50996030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).