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

C24H19ClF3N5O2 — CID 68750481

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

1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride (PubChem CID 68750481) has the molecular formula C24H19ClF3N5O2 and a molecular weight of 501.90 g/mol. Its IUPAC name is 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride
• PubChem CID: 68750481
• Molecular Formula: C24H19ClF3N5O2
• Molecular Weight: 501.90 g/mol
• Exact Mass: 501.12
• IUPAC Name: 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride
• SMILES: Cl.O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
• InChI: InChI=1S/C24H18F3N5O2.ClH/c25-24(26,27)34-17-6-4-16(5-7-17)30-23(33)31-20-2-1-3-21-19(20)10-13-32(21)14-15-8-11-28-22-18(15)9-12-29-22;/h1-13H,14H2,(H,28,29)(H2,30,31,33);1H
• InChIKey: PAEQVXMZTRZYKI-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 83.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.90
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride?

The IUPAC name of 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride (CID 68750481) is 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride.

What is the SMILES notation for 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride?

The canonical SMILES for 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride is Cl.O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12.

What is the InChIKey of 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride?

The InChIKey is PAEQVXMZTRZYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2.ClH/c25-24(26,27)34-17-6-4-16(5-7-17)30-23(33)31-20-2-1-3-21-19(20)10-13-32(21)14-15-8-11-28-22-18(15)9-12-29-22;/h1-13H,14H2,(H,28,29)(H2,30,31,33);1H.

What are the key properties of 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride?

1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride has a molecular weight of 501.90 g/mol, XLogP of 6.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea;hydrochloride is sourced from PubChem (CID 68750481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).