1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea

C25H23N5O2 — CID 56929738

IUPAC1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea
SMILES[2H]C([2H])(c1ccnc2[nH]ccc12)n1ccc2c(NC(=O)Nc3ccc(OC)c(C)c3)cccc21
InChIInChI=1S/C25H23N5O2/c1-16-14-18(6-7-23(16)32-2)28-25(31)29-21-4-3-5-22-20(21)10-13-30(22)15-17-8-11-26-24-19(17)9-12-27-24/h3-14H,15H2,1-2H3,(H,26,27)(H2,28,29,31)/i15D2
InChIKeyLBPZLIWDOOJSLH-DOBBINOXSA-N
MW427.50 g/mol
LogP5.53
Rot. Bonds5

About 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea (PubChem CID 56929738) has the molecular formula C25H23N5O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea
PubChem CID56929738
Molecular FormulaC25H23N5O2
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea
SMILES[2H]C([2H])(c1ccnc2[nH]ccc12)n1ccc2c(NC(=O)Nc3ccc(OC)c(C)c3)cccc21
InChIInChI=1S/C25H23N5O2/c1-16-14-18(6-7-23(16)32-2)28-25(31)29-21-4-3-5-22-20(21)10-13-30(22)15-17-8-11-26-24-19(17)9-12-27-24/h3-14H,15H2,1-2H3,(H,26,27)(H2,28,29,31)/i15D2
InChIKeyLBPZLIWDOOJSLH-DOBBINOXSA-N
XLogP5.53
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea?
The IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea (CID 56929738) is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea.
What is the SMILES notation for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea?
The canonical SMILES for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea is [2H]C([2H])(c1ccnc2[nH]ccc12)n1ccc2c(NC(=O)Nc3ccc(OC)c(C)c3)cccc21.
What is the InChIKey of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea?
The InChIKey is LBPZLIWDOOJSLH-DOBBINOXSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-16-14-18(6-7-23(16)32-2)28-25(31)29-21-4-3-5-22-20(21)10-13-30(22)15-17-8-11-26-24-19(17)9-12-27-24/h3-14H,15H2,1-2H3,(H,26,27)(H2,28,29,31)/i15D2.
What are the key properties of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea?
1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea has a molecular weight of 427.50 g/mol, XLogP of 5.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(4-methoxy-3-methylphenyl)urea is sourced from PubChem (CID 56929738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).