1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C44H34F6N8O6 — CID 87689193

IUPAC1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ccc2c(ccn2-c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1.COc1cccc2c1ccn2-c1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/2C22H17F3N4O3/c1-31-19-6-2-5-18-16(19)11-13-29(18)20-17(4-3-12-26-20)28-21(30)27-14-7-9-15(10-8-14)32-22(23,24)25;1-31-17-8-9-19-14(13-17)10-12-29(19)20-18(3-2-11-26-20)28-21(30)27-15-4-6-16(7-5-15)32-22(23,24)25/h2*2-13H,1H3,(H2,27,28,30)
InChIKeyNCSHSMVETUMNBE-UHFFFAOYSA-N
MW884.79 g/mol
LogP11.15
Rot. Bonds10

About 1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 87689193) has the molecular formula C44H34F6N8O6 and a molecular weight of 884.79 g/mol. Its IUPAC name is 1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID87689193
Molecular FormulaC44H34F6N8O6
Molecular Weight884.79 g/mol
Exact Mass884.25
IUPAC Name1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ccc2c(ccn2-c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1.COc1cccc2c1ccn2-c1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/2C22H17F3N4O3/c1-31-19-6-2-5-18-16(19)11-13-29(18)20-17(4-3-12-26-20)28-21(30)27-14-7-9-15(10-8-14)32-22(23,24)25;1-31-17-8-9-19-14(13-17)10-12-29(19)20-18(3-2-11-26-20)28-21(30)27-15-4-6-16(7-5-15)32-22(23,24)25/h2*2-13H,1H3,(H2,27,28,30)
InChIKeyNCSHSMVETUMNBE-UHFFFAOYSA-N
XLogP11.15
TPSA154.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.79
LogP ≤ 511.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

1-[(2S,4S)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 135151641
1-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 146449440
1-[(2S,4R)-4-(dimethylamino)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]piperidin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 146492606
(1S,3S)-N1-((5-(difluoromethoxy)-1-methyl-1H-indol-3-yl)methyl)-N3-(7-methoxy-4-methylquinolin-2-yl)cyclopentane-1,3-diamine
CID 44442144
[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]methanone
CID 156014387
[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]methanone
CID 156017303
[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]methanone
CID 156018212
1-[3-[7-(4-Amino-5-fluoropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]-5-methoxyphenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68168837
1-[3-Methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 86766793
US11834453, Example 299
CID 166927936
US12011444, Example 754
CID 141524809
US12011444, Example 582
CID 141524818

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 87689193) is 1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is COc1ccc2c(ccn2-c2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1.COc1cccc2c1ccn2-c1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is NCSHSMVETUMNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H17F3N4O3/c1-31-19-6-2-5-18-16(19)11-13-29(18)20-17(4-3-12-26-20)28-21(30)27-14-7-9-15(10-8-14)32-22(23,24)25;1-31-17-8-9-19-14(13-17)10-12-29(19)20-18(3-2-11-26-20)28-21(30)27-15-4-6-16(7-5-15)32-22(23,24)25/h2*2-13H,1H3,(H2,27,28,30).
What are the key properties of 1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 884.79 g/mol, XLogP of 11.15, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea;1-[2-(5-methoxyindol-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 87689193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).