(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

C29H22Cl2FN5O4 — CID 130376497

IUPAC(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
SMILESO=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/C29H22Cl2FN5O4/c30-15-6-7-18-20(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/h1-3,6-10,13,21-22,24H,4-5,11-12H2,(H,34,40)(H,38,39)/t21-,22-,24+,29+/m0/s1
InChIKeyLKMZFXUNRYEKGW-MIMQBZNGSA-N
MW594.43 g/mol
LogP5.23
Rot. Bonds4

About (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'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 130376497) has the molecular formula C29H22Cl2FN5O4 and a molecular weight of 594.43 g/mol. Its IUPAC name is (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'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 CID130376497
Molecular FormulaC29H22Cl2FN5O4
Molecular Weight594.43 g/mol
Exact Mass593.10
IUPAC Name(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
SMILESO=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/C29H22Cl2FN5O4/c30-15-6-7-18-20(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/h1-3,6-10,13,21-22,24H,4-5,11-12H2,(H,34,40)(H,38,39)/t21-,22-,24+,29+/m0/s1
InChIKeyLKMZFXUNRYEKGW-MIMQBZNGSA-N
XLogP5.23
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.43
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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'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'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 130376497) is (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'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'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 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'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 LKMZFXUNRYEKGW-MIMQBZNGSA-N. The full InChI is InChI=1S/C29H22Cl2FN5O4/c30-15-6-7-18-20(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/h1-3,6-10,13,21-22,24H,4-5,11-12H2,(H,34,40)(H,38,39)/t21-,22-,24+,29+/m0/s1.
What are the key properties of (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'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 594.43 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 130376497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).