methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate

C32H29Cl2FN4O3 — CID 159782774

IUPACmethane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate
SMILESC.COC(=O)c1ccc2nc3n(c2c1)C[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C31H25Cl2FN4O3.CH4/c1-41-29(39)16-7-10-21-23(11-16)37-14-24-25(28(37)35-21)26(18-3-2-4-20(33)27(18)34)31(38(24)13-15-5-6-15)19-9-8-17(32)12-22(19)36-30(31)40;/h2-4,7-12,15,24-26H,5-6,13-14H2,1H3,(H,36,40);1H4/t24-,25+,26-,31+;/m0./s1
InChIKeyNHOLRJKGCKHNSZ-ZBFZLYHRSA-N
MW607.51 g/mol
LogP6.73
Rot. Bonds4

About methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate

methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate (PubChem CID 159782774) has the molecular formula C32H29Cl2FN4O3 and a molecular weight of 607.51 g/mol. Its IUPAC name is methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate.

Molecular Properties

Compound Namemethane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate
PubChem CID159782774
Molecular FormulaC32H29Cl2FN4O3
Molecular Weight607.51 g/mol
Exact Mass606.16
IUPAC Namemethane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate
SMILESC.COC(=O)c1ccc2nc3n(c2c1)C[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C31H25Cl2FN4O3.CH4/c1-41-29(39)16-7-10-21-23(11-16)37-14-24-25(28(37)35-21)26(18-3-2-4-20(33)27(18)34)31(38(24)13-15-5-6-15)19-9-8-17(32)12-22(19)36-30(31)40;/h2-4,7-12,15,24-26H,5-6,13-14H2,1H3,(H,36,40);1H4/t24-,25+,26-,31+;/m0./s1
InChIKeyNHOLRJKGCKHNSZ-ZBFZLYHRSA-N
XLogP6.73
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.51
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate with MolForge

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Related Compounds

methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-formyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylate
CID 129264192
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-12'-methoxy-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid;methane
CID 161046361
methyl 4-[(3R,3'S,3'aR,6'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]benzoate
CID 118636492
methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-3-nitrobenzoate
CID 129264176
methyl (3R,10'S,11'R,14'R)-11'-(3-bromo-2-fluorophenyl)-7-chloro-13'-(cyclopropylmethyl)-2-oxospiro[1,4-dihydroquinoline-3,12'-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene]-5'-carboxylate
CID 129270972
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-12'-carboxylic acid;methane
CID 159085068
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-(2-hydroxyethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxamide
CID 129028478
(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-[(3-ethoxyphenyl)methyl]-N-hydroxy-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxamide
CID 129271354
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-13'-(morpholine-4-carbonyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-2-one;methane
CID 158674381
methyl 4-[(3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]-3-aminobenzoate
CID 129029179
1-[(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-yl]cyclopropane-1-carboxylic acid
CID 129028611
(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-[(3-ethoxyphenyl)methyl]-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxamide;methane
CID 157416567

Frequently Asked Questions

What is the IUPAC name of methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate?
The IUPAC name of methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate (CID 159782774) is methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate.
What is the SMILES notation for methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate?
The canonical SMILES for methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate is C.COC(=O)c1ccc2nc3n(c2c1)C[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1.
What is the InChIKey of methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate?
The InChIKey is NHOLRJKGCKHNSZ-ZBFZLYHRSA-N. The full InChI is InChI=1S/C31H25Cl2FN4O3.CH4/c1-41-29(39)16-7-10-21-23(11-16)37-14-24-25(28(37)35-21)26(18-3-2-4-20(33)27(18)34)31(38(24)13-15-5-6-15)19-9-8-17(32)12-22(19)36-30(31)40;/h2-4,7-12,15,24-26H,5-6,13-14H2,1H3,(H,36,40);1H4/t24-,25+,26-,31+;/m0./s1.
What are the key properties of methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate?
methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate has a molecular weight of 607.51 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate is sourced from PubChem (CID 159782774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).