N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide

C45H44F6N4O8 — CID 87892715

IUPACN-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide
SMILESCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12.Cc1c(CC(=O)NC(C)C)c2cc(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O4.C22H21F3N2O4/c1-3-4-11-27-21(30)13-18-14(2)28(20-10-7-16(29)12-19(18)20)22(31)15-5-8-17(9-6-15)32-23(24,25)26;1-12(2)26-20(29)11-17-13(3)27(19-9-6-15(28)10-18(17)19)21(30)14-4-7-16(8-5-14)31-22(23,24)25/h5-10,12,29H,3-4,11,13H2,1-2H3,(H,27,30);4-10,12,28H,11H2,1-3H3,(H,26,29)
InChIKeyYCCRPFQEGQLVFA-UHFFFAOYSA-N
MW882.85 g/mol
LogP9.01
Rot. Bonds12

About N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide

N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide (PubChem CID 87892715) has the molecular formula C45H44F6N4O8 and a molecular weight of 882.85 g/mol. Its IUPAC name is N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide
PubChem CID87892715
Molecular FormulaC45H44F6N4O8
Molecular Weight882.85 g/mol
Exact Mass882.31
IUPAC NameN-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide
SMILESCCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12.Cc1c(CC(=O)NC(C)C)c2cc(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O4.C22H21F3N2O4/c1-3-4-11-27-21(30)13-18-14(2)28(20-10-7-16(29)12-19(18)20)22(31)15-5-8-17(9-6-15)32-23(24,25)26;1-12(2)26-20(29)11-17-13(3)27(19-9-6-15(28)10-18(17)19)21(30)14-4-7-16(8-5-14)31-22(23,24)25/h5-10,12,29H,3-4,11,13H2,1-2H3,(H,27,30);4-10,12,28H,11H2,1-3H3,(H,26,29)
InChIKeyYCCRPFQEGQLVFA-UHFFFAOYSA-N
XLogP9.01
TPSA161.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.85
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(S)-N8-hydroxy-2-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N1-(2-(2-phenyl-1H-indol-3-yl)ethyl)octanediamide
CID 11664499
2-{1-[(2-{[6-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)hexyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860465
2-{1-[(2-{[7-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)heptyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860466
2-{1-[(2-{[8-(2-{[3-(carbamoylmethyl)-5-methoxy-2-methyl-1H-indol-1-yl]methyl}phenoxy)octyl]oxy}phenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetamide
CID 24860467
Bis-indole Derivative, 9
CID 24860468
Bis-indole Derivative, 10
CID 24860469
Bis-indole Derivative, 11
CID 24860470
(2S)-2-{[(5-Methoxy-2-methyl-1H-indol-3-yl)acetyl]amino}-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 11512777
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-8-(2-(2-phenyl-1H-indol-3-yl)ethylamino)octanoic acid
CID 11578056
1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid
CID 56950981
(6S)-6-[(4-hydroxyphenyl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122589546
(2r)-N~8~-Hydroxy-2-{[(5-Methoxy-2-Methyl-1h-Indol-3-Yl)acetyl]amino}-N~1~-[2-(2-Phenyl-1h-Indol-3-Yl)ethyl]octanediamide
CID 16750122

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide (CID 87892715) is N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide is CCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(O)cc12.Cc1c(CC(=O)NC(C)C)c2cc(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide?
The InChIKey is YCCRPFQEGQLVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4.C22H21F3N2O4/c1-3-4-11-27-21(30)13-18-14(2)28(20-10-7-16(29)12-19(18)20)22(31)15-5-8-17(9-6-15)32-23(24,25)26;1-12(2)26-20(29)11-17-13(3)27(19-9-6-15(28)10-18(17)19)21(30)14-4-7-16(8-5-14)31-22(23,24)25/h5-10,12,29H,3-4,11,13H2,1-2H3,(H,27,30);4-10,12,28H,11H2,1-3H3,(H,26,29).
What are the key properties of N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide?
N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide has a molecular weight of 882.85 g/mol, XLogP of 9.01, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetamide;2-[5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 87892715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).