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

C48H39F3N10O3 — CID 158301683

IUPAC1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12.O=C(Nc1ccccc1OC(F)(F)F)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
InChIInChI=1S/C24H18F3N5O2.C24H21N5O/c25-24(26,27)34-21-7-2-1-4-19(21)31-23(33)30-18-5-3-6-20-17(18)10-13-32(20)14-15-8-11-28-22-16(15)9-12-29-22;1-16-5-2-3-6-20(16)27-24(30)28-21-7-4-8-22-19(21)11-14-29(22)15-17-9-12-25-23-18(17)10-13-26-23/h1-13H,14H2,(H,28,29)(H2,30,31,33);2-14H,15H2,1H3,(H,25,26)(H2,27,28,30)
InChIKeyGMOMTAAVRRATGY-UHFFFAOYSA-N
MW860.90 g/mol
LogP11.63
Rot. Bonds9

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

1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 158301683) has the molecular formula C48H39F3N10O3 and a molecular weight of 860.90 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID158301683
Molecular FormulaC48H39F3N10O3
Molecular Weight860.90 g/mol
Exact Mass860.32
IUPAC Name1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12.O=C(Nc1ccccc1OC(F)(F)F)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12
InChIInChI=1S/C24H18F3N5O2.C24H21N5O/c25-24(26,27)34-21-7-2-1-4-19(21)31-23(33)30-18-5-3-6-20-17(18)10-13-32(20)14-15-8-11-28-22-16(15)9-12-29-22;1-16-5-2-3-6-20(16)27-24(30)28-21-7-4-8-22-19(21)11-14-29(22)15-17-9-12-25-23-18(17)10-13-26-23/h1-13H,14H2,(H,28,29)(H2,30,31,33);2-14H,15H2,1H3,(H,25,26)(H2,27,28,30)
InChIKeyGMOMTAAVRRATGY-UHFFFAOYSA-N
XLogP11.63
TPSA158.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.90
LogP ≤ 511.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(2-methoxyphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416017
1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 68520578
4-indol-1-yl-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072359
4-indol-1-yl-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072363
1-(3-(5-(1H-pyrrol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)-3-(2-phenoxyphenyl)urea
CID 45270372
4-indol-1-yl-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 172461974
1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986363
1-(2-methoxyphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986367
1-phenyl-3-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]urea
CID 67986429
1-[2-Methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-3-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
CID 10437997
4-[2-(2-benzyl-3H-benzimidazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 49833060
1-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)indol-4-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 50995116

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 158301683) is 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea is Cc1ccccc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12.O=C(Nc1ccccc1OC(F)(F)F)Nc1cccc2c1ccn2Cc1ccnc2[nH]ccc12.
What is the InChIKey of 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is GMOMTAAVRRATGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2.C24H21N5O/c25-24(26,27)34-21-7-2-1-4-19(21)31-23(33)30-18-5-3-6-20-17(18)10-13-32(20)14-15-8-11-28-22-16(15)9-12-29-22;1-16-5-2-3-6-20(16)27-24(30)28-21-7-4-8-22-19(21)11-14-29(22)15-17-9-12-25-23-18(17)10-13-26-23/h1-13H,14H2,(H,28,29)(H2,30,31,33);2-14H,15H2,1H3,(H,25,26)(H2,27,28,30).
What are the key properties of 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 860.90 g/mol, XLogP of 11.63, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]urea;1-[1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)indol-4-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 158301683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).