methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate

C31H27Cl2FN4O3 — CID 129264113

IUPACmethyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
SMILESCOC(=O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H27Cl2FN4O3/c1-15(2)14-37-25-13-24-18-9-7-16(29(39)41-3)11-22(18)36-38(24)28(25)26(19-5-4-6-21(33)27(19)34)31(37)20-10-8-17(32)12-23(20)35-30(31)40/h4-12,15,25-26,28H,13-14H2,1-3H3,(H,35,40)/t25-,26-,28+,31+/m0/s1
InChIKeyBQUMEFBUUGCSEI-OCCLXFBYSA-N
MW593.49 g/mol
LogP6.34
Rot. Bonds4

About methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate

methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate (PubChem CID 129264113) has the molecular formula C31H27Cl2FN4O3 and a molecular weight of 593.49 g/mol. Its IUPAC name is methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate.

Molecular Properties

Compound Namemethyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
PubChem CID129264113
Molecular FormulaC31H27Cl2FN4O3
Molecular Weight593.49 g/mol
Exact Mass592.14
IUPAC Namemethyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
SMILESCOC(=O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H27Cl2FN4O3/c1-15(2)14-37-25-13-24-18-9-7-16(29(39)41-3)11-22(18)36-38(24)28(25)26(19-5-4-6-21(33)27(19)34)31(37)20-10-8-17(32)12-23(20)35-30(31)40/h4-12,15,25-26,28H,13-14H2,1-3H3,(H,35,40)/t25-,26-,28+,31+/m0/s1
InChIKeyBQUMEFBUUGCSEI-OCCLXFBYSA-N
XLogP6.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.49
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate with MolForge

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Related Compounds

(3S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-2-oxo-13'-propylspiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264242
methyl (3R,10'S,11'S,14'S)-7-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-2-oxospiro[1,4-dihydroquinoline-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
CID 129271255
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-2-oxo-13'-propylspiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid;methane
CID 157285104
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264131
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-ethyl-5'-(piperidine-1-carbonyl)spiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-2-one
CID 129264150
methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-6'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate
CID 129029064
(3S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264244
(2S,3S,4S,6S)-6'-chloro-3-(3-chloro-2-fluorophenyl)-5-(cyclopropylmethyl)-2'-oxospiro[1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4,3'-1H-indole]-13-carboxylic acid
CID 129028946
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-6'-methoxy-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264142
(3S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-4'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide
CID 129264245
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-4'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide;methane
CID 158146353
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-4'-methyl-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-2-one
CID 129264151

Frequently Asked Questions

What is the IUPAC name of methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate?
The IUPAC name of methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate (CID 129264113) is methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate.
What is the SMILES notation for methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate?
The canonical SMILES for methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate is COC(=O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](C3)N(CC(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate?
The InChIKey is BQUMEFBUUGCSEI-OCCLXFBYSA-N. The full InChI is InChI=1S/C31H27Cl2FN4O3/c1-15(2)14-37-25-13-24-18-9-7-16(29(39)41-3)11-22(18)36-38(24)28(25)26(19-5-4-6-21(33)27(19)34)31(37)20-10-8-17(32)12-23(20)35-30(31)40/h4-12,15,25-26,28H,13-14H2,1-3H3,(H,35,40)/t25-,26-,28+,31+/m0/s1.
What are the key properties of methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate?
methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate has a molecular weight of 593.49 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(2-methylpropyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylate is sourced from PubChem (CID 129264113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).