1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C27H24F3N5O4 — CID 87286734

IUPAC1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1cc2c(-c3cc4c(CNC(=O)Nc5ccc(OC(F)(F)F)cc5)ccnc4[nH]3)cn(C)c2cc1OC
InChIInChI=1S/C27H24F3N5O4/c1-35-14-20(19-11-23(37-2)24(38-3)12-22(19)35)21-10-18-15(8-9-31-25(18)34-21)13-32-26(36)33-16-4-6-17(7-5-16)39-27(28,29)30/h4-12,14H,13H2,1-3H3,(H,31,34)(H2,32,33,36)
InChIKeyYKWFXHHXHSIADH-UHFFFAOYSA-N
MW539.51 g/mol
LogP5.96
Rot. Bonds7

About 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 87286734) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID87286734
Molecular FormulaC27H24F3N5O4
Molecular Weight539.51 g/mol
Exact Mass539.18
IUPAC Name1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1cc2c(-c3cc4c(CNC(=O)Nc5ccc(OC(F)(F)F)cc5)ccnc4[nH]3)cn(C)c2cc1OC
InChIInChI=1S/C27H24F3N5O4/c1-35-14-20(19-11-23(37-2)24(38-3)12-22(19)35)21-10-18-15(8-9-31-25(18)34-21)13-32-26(36)33-16-4-6-17(7-5-16)39-27(28,29)30/h4-12,14H,13H2,1-3H3,(H,31,34)(H2,32,33,36)
InChIKeyYKWFXHHXHSIADH-UHFFFAOYSA-N
XLogP5.96
TPSA102.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid
CID 142685657
1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55816924
N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 67147745
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 121137397
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
1-(2-methoxypyrimidin-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 122301480
1-[4-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 5000103
2-(2,4-dimethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9404556
1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3559637
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
N-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-(4-methylphenyl)sulfonylmethyl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 67147740

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 87286734) is 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is COc1cc2c(-c3cc4c(CNC(=O)Nc5ccc(OC(F)(F)F)cc5)ccnc4[nH]3)cn(C)c2cc1OC.
What is the InChIKey of 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is YKWFXHHXHSIADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4/c1-35-14-20(19-11-23(37-2)24(38-3)12-22(19)35)21-10-18-15(8-9-31-25(18)34-21)13-32-26(36)33-16-4-6-17(7-5-16)39-27(28,29)30/h4-12,14H,13H2,1-3H3,(H,31,34)(H2,32,33,36).
What are the key properties of 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 539.51 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 87286734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).