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

C24H19ClF3N5O2 — CID 68749133

IUPAC1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1cccc(OC(F)(F)F)c1)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
InChIInChI=1S/C24H18F3N5O2.ClH/c25-24(26,27)34-17-5-1-4-16(12-17)30-23(33)31-20-7-2-8-21-19(20)9-11-32(21)14-15-13-29-22-18(15)6-3-10-28-22;/h1-13H,14H2,(H,28,29)(H2,30,31,33);1H
InChIKeyRLBPFKRAENRPBK-UHFFFAOYSA-N
MW501.90 g/mol
LogP6.53
Rot. Bonds5

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

1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride (PubChem CID 68749133) 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-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride
PubChem CID68749133
Molecular FormulaC24H19ClF3N5O2
Molecular Weight501.90 g/mol
Exact Mass501.12
IUPAC Name1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1cccc(OC(F)(F)F)c1)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12
InChIInChI=1S/C24H18F3N5O2.ClH/c25-24(26,27)34-17-5-1-4-16(12-17)30-23(33)31-20-7-2-8-21-19(20)9-11-32(21)14-15-13-29-22-18(15)6-3-10-28-22;/h1-13H,14H2,(H,28,29)(H2,30,31,33);1H
InChIKeyRLBPFKRAENRPBK-UHFFFAOYSA-N
XLogP6.53
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.90
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride?
The IUPAC name of 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride (CID 68749133) is 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride.
What is the SMILES notation for 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride?
The canonical SMILES for 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride is Cl.O=C(Nc1cccc(OC(F)(F)F)c1)Nc1cccc2c1ccn2Cc1c[nH]c2ncccc12.
What is the InChIKey of 1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride?
The InChIKey is RLBPFKRAENRPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2.ClH/c25-24(26,27)34-17-5-1-4-16(12-17)30-23(33)31-20-7-2-8-21-19(20)9-11-32(21)14-15-13-29-22-18(15)6-3-10-28-22;/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-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride?
1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(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-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea;hydrochloride is sourced from PubChem (CID 68749133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).