(2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid

C61H49Cl4F2N9O8 — CID 158157032

IUPAC(2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid
SMILESCc1cc2nn3c(c2cc1C(=O)O)OCC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1.O=C(O)c1cnc2nn3c(c2c1)OC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C32H27Cl2FN4O4.C29H22Cl2FN5O4/c1-15-11-23-20(13-19(15)30(40)41)29-39(37-23)28-25(9-10-43-29)38(14-16-5-6-16)32(26(28)18-3-2-4-22(34)27(18)35)21-8-7-17(33)12-24(21)36-31(32)42;30-15-6-7-18-20(9-15)34-28(40)29(18)22(16-2-1-3-19(31)23(16)32)24-21(36(29)11-13-4-5-13)12-41-26-17-8-14(27(38)39)10-33-25(17)35-37(24)26/h2-4,7-8,11-13,16,25-26,28H,5-6,9-10,14H2,1H3,(H,36,42)(H,40,41);1-3,6-10,13,21-22,24H,4-5,11-12H2,(H,34,40)(H,38,39)/t25-,26-,28+,32+;21-,22-,24+,29+/m00/s1
InChIKeyFVUVKUIPSVDEDL-BFIQPYNQSA-N
MW1215.93 g/mol
LogP11.77
Rot. Bonds8

About (2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid

(2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid (PubChem CID 158157032) has the molecular formula C61H49Cl4F2N9O8 and a molecular weight of 1215.93 g/mol. Its IUPAC name is (2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid.

Molecular Properties

Compound Name(2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid
PubChem CID158157032
Molecular FormulaC61H49Cl4F2N9O8
Molecular Weight1215.93 g/mol
Exact Mass1213.24
IUPAC Name(2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid
SMILESCc1cc2nn3c(c2cc1C(=O)O)OCC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1.O=C(O)c1cnc2nn3c(c2c1)OC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1
InChIInChI=1S/C32H27Cl2FN4O4.C29H22Cl2FN5O4/c1-15-11-23-20(13-19(15)30(40)41)29-39(37-23)28-25(9-10-43-29)38(14-16-5-6-16)32(26(28)18-3-2-4-22(34)27(18)35)21-8-7-17(33)12-24(21)36-31(32)42;30-15-6-7-18-20(9-15)34-28(40)29(18)22(16-2-1-3-19(31)23(16)32)24-21(36(29)11-13-4-5-13)12-41-26-17-8-14(27(38)39)10-33-25(17)35-37(24)26/h2-4,7-8,11-13,16,25-26,28H,5-6,9-10,14H2,1H3,(H,36,42)(H,40,41);1-3,6-10,13,21-22,24H,4-5,11-12H2,(H,34,40)(H,38,39)/t25-,26-,28+,32+;21-,22-,24+,29+/m00/s1
InChIKeyFVUVKUIPSVDEDL-BFIQPYNQSA-N
XLogP11.77
TPSA206.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.93
LogP ≤ 511.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid?
The IUPAC name of (2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid (CID 158157032) is (2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid.
What is the SMILES notation for (2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid?
The canonical SMILES for (2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid is Cc1cc2nn3c(c2cc1C(=O)O)OCC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1.O=C(O)c1cnc2nn3c(c2c1)OC[C@H]1[C@@H]3[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)N1CC1CC1.
What is the InChIKey of (2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid?
The InChIKey is FVUVKUIPSVDEDL-BFIQPYNQSA-N. The full InChI is InChI=1S/C32H27Cl2FN4O4.C29H22Cl2FN5O4/c1-15-11-23-20(13-19(15)30(40)41)29-39(37-23)28-25(9-10-43-29)38(14-16-5-6-16)32(26(28)18-3-2-4-22(34)27(18)35)21-8-7-17(33)12-24(21)36-31(32)42;30-15-6-7-18-20(9-15)34-28(40)29(18)22(16-2-1-3-19(31)23(16)32)24-21(36(29)11-13-4-5-13)12-41-26-17-8-14(27(38)39)10-33-25(17)35-37(24)26/h2-4,7-8,11-13,16,25-26,28H,5-6,9-10,14H2,1H3,(H,36,42)(H,40,41);1-3,6-10,13,21-22,24H,4-5,11-12H2,(H,34,40)(H,38,39)/t25-,26-,28+,32+;21-,22-,24+,29+/m00/s1.
What are the key properties of (2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid?
(2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid has a molecular weight of 1215.93 g/mol, XLogP of 11.77, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-14'-methyl-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid;(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,14,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-12'-carboxylic acid is sourced from PubChem (CID 158157032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).