[(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate

C22H22ClF2N3O2 — CID 53320355

IUPAC[(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIInChI=1S/C22H22ClF2N3O2/c1-10-16-15(28-22(2,3)20(10)30-21(29)26-4)8-14(24)17(18(16)25)12-7-5-6-11-13(23)9-27-19(11)12/h5-10,20,27-28H,1-4H3,(H,26,29)/t10-,20+/m0/s1
InChIKeyIDTNHWABXAOVGP-WVDJIFEKSA-N
MW433.89 g/mol
LogP5.80
Rot. Bonds2

About [(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate

[(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate (PubChem CID 53320355) has the molecular formula C22H22ClF2N3O2 and a molecular weight of 433.89 g/mol. Its IUPAC name is [(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate
PubChem CID53320355
Molecular FormulaC22H22ClF2N3O2
Molecular Weight433.89 g/mol
Exact Mass433.14
IUPAC Name[(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIInChI=1S/C22H22ClF2N3O2/c1-10-16-15(28-22(2,3)20(10)30-21(29)26-4)8-14(24)17(18(16)25)12-7-5-6-11-13(23)9-27-19(11)12/h5-10,20,27-28H,1-4H3,(H,26,29)/t10-,20+/m0/s1
InChIKeyIDTNHWABXAOVGP-WVDJIFEKSA-N
XLogP5.80
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate?
The IUPAC name of [(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate (CID 53320355) is [(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate.
What is the SMILES notation for [(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate?
The canonical SMILES for [(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate is CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C.
What is the InChIKey of [(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate?
The InChIKey is IDTNHWABXAOVGP-WVDJIFEKSA-N. The full InChI is InChI=1S/C22H22ClF2N3O2/c1-10-16-15(28-22(2,3)20(10)30-21(29)26-4)8-14(24)17(18(16)25)12-7-5-6-11-13(23)9-27-19(11)12/h5-10,20,27-28H,1-4H3,(H,26,29)/t10-,20+/m0/s1.
What are the key properties of [(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate?
[(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate has a molecular weight of 433.89 g/mol, XLogP of 5.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-6-(3-chloro-1H-indol-7-yl)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-methylcarbamate is sourced from PubChem (CID 53320355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).