8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one

C50H33BrCl2F7N3O8 — CID 160906890

IUPAC8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCOc1ccc(Cl)cc1-c1c(CCO)c(=O)[nH]c2ccc(C(F)(F)F)cc12.COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21.O=C(O)c1cccc2c1[nH]c1c3cc(Br)ccc3oc21
InChIInChI=1S/C19H15ClF3NO3.C16H10ClF4NO2.C15H8BrNO3/c1-27-16-5-3-11(20)9-14(16)17-12(6-7-25)18(26)24-15-4-2-10(8-13(15)17)19(21,22)23;1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23;16-7-4-5-11-10(6-7)13-14(20-11)8-2-1-3-9(15(18)19)12(8)17-13/h2-5,8-9,25H,6-7H2,1H3,(H,24,26);2-7H,1H3,(H,22,23);1-6,17H,(H,18,19)/t;15-;/m.0./s1
InChIKeySQGMYMNZOYGHQQ-LBPSVBMUSA-N
MW1087.62 g/mol
LogP13.47
Rot. Bonds7

About 8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one

8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 160906890) has the molecular formula C50H33BrCl2F7N3O8 and a molecular weight of 1087.62 g/mol. Its IUPAC name is 8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID160906890
Molecular FormulaC50H33BrCl2F7N3O8
Molecular Weight1087.62 g/mol
Exact Mass1085.07
IUPAC Name8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESCOc1ccc(Cl)cc1-c1c(CCO)c(=O)[nH]c2ccc(C(F)(F)F)cc12.COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21.O=C(O)c1cccc2c1[nH]c1c3cc(Br)ccc3oc21
InChIInChI=1S/C19H15ClF3NO3.C16H10ClF4NO2.C15H8BrNO3/c1-27-16-5-3-11(20)9-14(16)17-12(6-7-25)18(26)24-15-4-2-10(8-13(15)17)19(21,22)23;1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23;16-7-4-5-11-10(6-7)13-14(20-11)8-2-1-3-9(15(18)19)12(8)17-13/h2-5,8-9,25H,6-7H2,1H3,(H,24,26);2-7H,1H3,(H,22,23);1-6,17H,(H,18,19)/t;15-;/m.0./s1
InChIKeySQGMYMNZOYGHQQ-LBPSVBMUSA-N
XLogP13.47
TPSA166.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.62
LogP ≤ 513.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one with MolForge

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Related Compounds

3-[5-chloro-2-(tritritiomethoxy)phenyl]-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one
CID 11079059
4-(5-chloro-2-methoxyphenyl)-3-[(E)-3-hydroxyprop-1-enyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 58805410
(3S)-3-(5-chloro-2-hydroxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one
CID 122490665
9-oxo-7-(trifluoromethyl)-10H-acridine-4-carboxylic acid
CID 10566636
3-(5-chloro-2-methylsulfanylphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one
CID 18412763
methyl 3-chloro-2-[3-fluoro-2-oxo-6-(trifluoromethyl)-1H-indol-3-yl]benzoate
CID 175883383
4-[(5-chloro-2-hydroxyphenyl)methyl]-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one
CID 69120890
7-bromo-9-oxo-10H-acridine-4-carboxylic acid
CID 627079
2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3537628
2-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carbonyl]oxyacetic acid
CID 69427073
4-(5-chloro-2-hydroxyphenyl)-3-(nitrosomethyl)-6-(trifluoromethyl)-1H-quinolin-2-one
CID 91056281
(2S)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]carbamoylamino]butanedioic acid
CID 69427063

Frequently Asked Questions

What is the IUPAC name of 8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one (CID 160906890) is 8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one is COc1ccc(Cl)cc1-c1c(CCO)c(=O)[nH]c2ccc(C(F)(F)F)cc12.COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21.O=C(O)c1cccc2c1[nH]c1c3cc(Br)ccc3oc21.
What is the InChIKey of 8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is SQGMYMNZOYGHQQ-LBPSVBMUSA-N. The full InChI is InChI=1S/C19H15ClF3NO3.C16H10ClF4NO2.C15H8BrNO3/c1-27-16-5-3-11(20)9-14(16)17-12(6-7-25)18(26)24-15-4-2-10(8-13(15)17)19(21,22)23;1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23;16-7-4-5-11-10(6-7)13-14(20-11)8-2-1-3-9(15(18)19)12(8)17-13/h2-5,8-9,25H,6-7H2,1H3,(H,24,26);2-7H,1H3,(H,22,23);1-6,17H,(H,18,19)/t;15-;/m.0./s1.
What are the key properties of 8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one?
8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 1087.62 g/mol, XLogP of 13.47, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-10H-[1]benzofuro[3,2-b]indole-1-carboxylic acid;(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-6-(trifluoromethyl)-1H-indol-2-one;4-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyethyl)-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 160906890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).