methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate

C22H20ClF3N2O5 — CID 137382921

IUPACmethyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OC[C@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@H]3O)ccc(F)c2[nH]1
InChIInChI=1S/C22H20ClF3N2O5/c1-32-21(30)16-8-12-17(3-2-13(24)19(12)27-16)33-10-22(31)4-5-28(9-18(22)29)20-14(25)6-11(23)7-15(20)26/h2-3,6-8,18,27,29,31H,4-5,9-10H2,1H3/t18-,22-/m1/s1
InChIKeyFKQVWNCJNKAZGR-XMSQKQJNSA-N
MW484.86 g/mol
LogP3.41
Rot. Bonds5

About methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate

methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate (PubChem CID 137382921) has the molecular formula C22H20ClF3N2O5 and a molecular weight of 484.86 g/mol. Its IUPAC name is methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate
PubChem CID137382921
Molecular FormulaC22H20ClF3N2O5
Molecular Weight484.86 g/mol
Exact Mass484.10
IUPAC Namemethyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OC[C@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@H]3O)ccc(F)c2[nH]1
InChIInChI=1S/C22H20ClF3N2O5/c1-32-21(30)16-8-12-17(3-2-13(24)19(12)27-16)33-10-22(31)4-5-28(9-18(22)29)20-14(25)6-11(23)7-15(20)26/h2-3,6-8,18,27,29,31H,4-5,9-10H2,1H3/t18-,22-/m1/s1
InChIKeyFKQVWNCJNKAZGR-XMSQKQJNSA-N
XLogP3.41
TPSA95.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-Methylethyl 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-1H-indole-2-carboxylate
CID 193949
4-(benzyloxy)-1H-indole-2-carboxylic acid
CID 2735497
5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide
CID 154585764
Indole chloropyridinyl-ester derived, 7c
CID 156907340
8-[(3-Phenyl-propylamino)-methyl]-7,8-dihydro-3H-6,9-dioxa-3-aza-cyclopenta[a]naphthalene-2-carboxylic acid methyl ester
CID 9800010
Ethyl 5-(3-(4-(3-chlorophenyl)piperazin-1-yl)propoxy)-1Hindole-2-carboxylate
CID 45112462
Ethyl 5-(3-(4-(4-chlorophenyl)piperazin-1-yl)propoxy)-1Hindole-2-carboxylate
CID 45112463
[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1H-indol-2-yl]-(4-phenoxyphenyl)methanone
CID 71457588
benzyl 3-methyl-4-piperidin-4-yloxy-1H-indole-2-carboxylate;hydrochloride
CID 145994118
methyl 4-[(2S)-2-amino-3-phenylpropoxy]-7-chloro-1-methylindole-2-carboxylate
CID 72202631
methyl 4-[(2R)-2-amino-3-phenylpropoxy]-7-chloro-1-methylindole-2-carboxylate
CID 72202767
benzyl 4-piperidin-4-yloxy-1H-indole-2-carboxylate;hydrochloride
CID 145981506

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate (CID 137382921) is methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate is COC(=O)c1cc2c(OC[C@]3(O)CCN(c4c(F)cc(Cl)cc4F)C[C@H]3O)ccc(F)c2[nH]1.
What is the InChIKey of methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate?
The InChIKey is FKQVWNCJNKAZGR-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H20ClF3N2O5/c1-32-21(30)16-8-12-17(3-2-13(24)19(12)27-16)33-10-22(31)4-5-28(9-18(22)29)20-14(25)6-11(23)7-15(20)26/h2-3,6-8,18,27,29,31H,4-5,9-10H2,1H3/t18-,22-/m1/s1.
What are the key properties of methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate?
methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate has a molecular weight of 484.86 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-7-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 137382921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).