3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide

C49H41F3N4O3 — CID 143659439

IUPAC3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide
SMILESCC(C)c1ccc(N(C(=O)n2cc(-c3ccccc3C(C)C)c3ccccc32)c2ccc(-c3cn(C(=O)Nc4ccc(OC(F)(F)F)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C49H41F3N4O3/c1-31(2)33-17-23-36(24-18-33)56(48(58)55-30-44(42-14-8-10-16-46(42)55)40-12-6-5-11-39(40)32(3)4)37-25-19-34(20-26-37)43-29-54(45-15-9-7-13-41(43)45)47(57)53-35-21-27-38(28-22-35)59-49(50,51)52/h5-32H,1-4H3,(H,53,57)
InChIKeyHJRPTAPBQIEELI-UHFFFAOYSA-N
MW790.89 g/mol
LogP13.96
Rot. Bonds8

About 3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide

3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide (PubChem CID 143659439) has the molecular formula C49H41F3N4O3 and a molecular weight of 790.89 g/mol. Its IUPAC name is 3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide
PubChem CID143659439
Molecular FormulaC49H41F3N4O3
Molecular Weight790.89 g/mol
Exact Mass790.31
IUPAC Name3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide
SMILESCC(C)c1ccc(N(C(=O)n2cc(-c3ccccc3C(C)C)c3ccccc32)c2ccc(-c3cn(C(=O)Nc4ccc(OC(F)(F)F)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C49H41F3N4O3/c1-31(2)33-17-23-36(24-18-33)56(48(58)55-30-44(42-14-8-10-16-46(42)55)40-12-6-5-11-39(40)32(3)4)37-25-19-34(20-26-37)43-29-54(45-15-9-7-13-41(43)45)47(57)53-35-21-27-38(28-22-35)59-49(50,51)52/h5-32H,1-4H3,(H,53,57)
InChIKeyHJRPTAPBQIEELI-UHFFFAOYSA-N
XLogP13.96
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.89
LogP ≤ 513.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-{4-[1-(4-Fluoro-phenyl)-5-methoxy-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 15006459
N-(4-methoxyphenyl)-4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44342830
1,3-bis[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 44359294
1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 44534379
1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(4-phenoxyphenyl)urea
CID 44534380
4-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-(4-phenoxyphenyl)piperidine-1-carboxamide
CID 44534384
4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-N-(4-phenoxyphenyl)piperidine-1-carboxamide
CID 44534388
(6aR,9R)-N-(4-methoxyphenyl)-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxamide
CID 56677272
4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 67774360
1-Cycloheptyl-3-(4-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]urea
CID 15991018
1-(4-(difluoromethoxy)phenyl)-3-(1-ethyl-1H-indol-3-yl)urea
CID 18582423
1-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 12608478

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide?
The IUPAC name of 3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide (CID 143659439) is 3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide.
What is the SMILES notation for 3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide?
The canonical SMILES for 3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide is CC(C)c1ccc(N(C(=O)n2cc(-c3ccccc3C(C)C)c3ccccc32)c2ccc(-c3cn(C(=O)Nc4ccc(OC(F)(F)F)cc4)c4ccccc34)cc2)cc1.
What is the InChIKey of 3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide?
The InChIKey is HJRPTAPBQIEELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41F3N4O3/c1-31(2)33-17-23-36(24-18-33)56(48(58)55-30-44(42-14-8-10-16-46(42)55)40-12-6-5-11-39(40)32(3)4)37-25-19-34(20-26-37)43-29-54(45-15-9-7-13-41(43)45)47(57)53-35-21-27-38(28-22-35)59-49(50,51)52/h5-32H,1-4H3,(H,53,57).
What are the key properties of 3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide?
3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide has a molecular weight of 790.89 g/mol, XLogP of 13.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-propan-2-yl-N-[3-(2-propan-2-ylphenyl)indole-1-carbonyl]anilino)phenyl]-N-[4-(trifluoromethoxy)phenyl]indole-1-carboxamide is sourced from PubChem (CID 143659439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).