(3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid

C28H24F2N2O4 — CID 144962320

IUPAC(3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid
SMILESCOc1ccc(F)c(N2CC(C)(C)c3cc(F)c(COc4cc5c(cn4)[C@H]4[C@H]6C5[C@@]64C(=O)O)cc32)c1
InChIInChI=1S/C28H24F2N2O4/c1-27(2)12-32(21-7-14(35-3)4-5-18(21)29)20-6-13(19(30)9-17(20)27)11-36-22-8-15-16(10-31-22)24-25-23(15)28(24,25)26(33)34/h4-10,23-25H,11-12H2,1-3H3,(H,33,34)/t23?,24-,25+,28-/m0/s1
InChIKeyJMGYFJPIAZWHNL-ILAPFZNCSA-N
MW490.51 g/mol
LogP5.27
Rot. Bonds6

About (3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid

(3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 144962320) has the molecular formula C28H24F2N2O4 and a molecular weight of 490.51 g/mol. Its IUPAC name is (3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid
PubChem CID144962320
Molecular FormulaC28H24F2N2O4
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name(3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid
SMILESCOc1ccc(F)c(N2CC(C)(C)c3cc(F)c(COc4cc5c(cn4)[C@H]4[C@H]6C5[C@@]64C(=O)O)cc32)c1
InChIInChI=1S/C28H24F2N2O4/c1-27(2)12-32(21-7-14(35-3)4-5-18(21)29)20-6-13(19(30)9-17(20)27)11-36-22-8-15-16(10-31-22)24-25-23(15)28(24,25)26(33)34/h4-10,23-25H,11-12H2,1-3H3,(H,33,34)/t23?,24-,25+,28-/m0/s1
InChIKeyJMGYFJPIAZWHNL-ILAPFZNCSA-N
XLogP5.27
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid
CID 126708068
1-[(2S,3S,4R)-8-[[3-fluoro-8-(2-methoxy-3-pyridinyl)-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 126705195
(3S)-3-cyclopropyl-3-[3-[[5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazol-4-yl]methoxy]phenyl]propanoic acid
CID 126567407
1-[(2-fluoro-4-methoxyphenyl)methylamino]cyclopropane-1-carboxylic acid
CID 102877515
3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324895
5-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 76771693
5-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 75112789
ethyl 5-(5,5-dimethylcyclopenten-1-yl)-1-(2-fluoro-5-methoxyphenyl)pyrazole-4-carboxylate
CID 126567514
2-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 103046283
CID 123839830
CID 123839830
(1'R,3'S,4R)-6-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977202
2-[3-[[1-[5-methoxy-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]piperidin-4-yl]methoxy]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid
CID 155338404

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid?
The IUPAC name of (3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid (CID 144962320) is (3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid.
What is the SMILES notation for (3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid?
The canonical SMILES for (3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid is COc1ccc(F)c(N2CC(C)(C)c3cc(F)c(COc4cc5c(cn4)[C@H]4[C@H]6C5[C@@]64C(=O)O)cc32)c1.
What is the InChIKey of (3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid?
The InChIKey is JMGYFJPIAZWHNL-ILAPFZNCSA-N. The full InChI is InChI=1S/C28H24F2N2O4/c1-27(2)12-32(21-7-14(35-3)4-5-18(21)29)20-6-13(19(30)9-17(20)27)11-36-22-8-15-16(10-31-22)24-25-23(15)28(24,25)26(33)34/h4-10,23-25H,11-12H2,1-3H3,(H,33,34)/t23?,24-,25+,28-/m0/s1.
What are the key properties of (3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid?
(3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 490.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-9-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 144962320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).