methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate

C31H26Cl2FN5O4 — CID 138708440

IUPACmethyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate
SMILESCOC(=O)c1cnc2nn3c(c2c1)OC[C@H]1[C@@H](C3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C31H26Cl2FN5O4/c1-42-29(40)16-9-19-27(35-11-16)37-39-13-20-24(14-43-28(19)39)38(12-15-5-6-15)31(25(20)18-3-2-4-22(33)26(18)34)21-8-7-17(32)10-23(21)36-30(31)41/h2-4,7-11,15,20,24-25H,5-6,12-14H2,1H3,(H,36,41)/t20-,24+,25+,31-/m1/s1
InChIKeyIJVMXHGSJABJOW-FJRQUQCKSA-N
MW622.48 g/mol
LogP5.40
Rot. Bonds4

About methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate

methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate (PubChem CID 138708440) has the molecular formula C31H26Cl2FN5O4 and a molecular weight of 622.48 g/mol. Its IUPAC name is methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate
PubChem CID138708440
Molecular FormulaC31H26Cl2FN5O4
Molecular Weight622.48 g/mol
Exact Mass621.13
IUPAC Namemethyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate
SMILESCOC(=O)c1cnc2nn3c(c2c1)OC[C@H]1[C@@H](C3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C31H26Cl2FN5O4/c1-42-29(40)16-9-19-27(35-11-16)37-39-13-20-24(14-43-28(19)39)38(12-15-5-6-15)31(25(20)18-3-2-4-22(33)26(18)34)21-8-7-17(32)10-23(21)36-30(31)41/h2-4,7-11,15,20,24-25H,5-6,12-14H2,1H3,(H,36,41)/t20-,24+,25+,31-/m1/s1
InChIKeyIJVMXHGSJABJOW-FJRQUQCKSA-N
XLogP5.40
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate?
The IUPAC name of methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate (CID 138708440) is methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate.
What is the SMILES notation for methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate?
The canonical SMILES for methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate is COC(=O)c1cnc2nn3c(c2c1)OC[C@H]1[C@@H](C3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1.
What is the InChIKey of methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate?
The InChIKey is IJVMXHGSJABJOW-FJRQUQCKSA-N. The full InChI is InChI=1S/C31H26Cl2FN5O4/c1-42-29(40)16-9-19-27(35-11-16)37-39-13-20-24(14-43-28(19)39)38(12-15-5-6-15)31(25(20)18-3-2-4-22(33)26(18)34)21-8-7-17(32)10-23(21)36-30(31)41/h2-4,7-11,15,20,24-25H,5-6,12-14H2,1H3,(H,36,41)/t20-,24+,25+,31-/m1/s1.
What are the key properties of methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate?
methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate has a molecular weight of 622.48 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,15,17-tetrazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylate is sourced from PubChem (CID 138708440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).