(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'-carboxylic acid

C30H25Cl2FN4O3 — CID 129264133

IUPAC(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'-carboxylic acid
SMILESCC(C)CN1[C@H]2Cc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H25Cl2FN4O3/c1-14(2)13-36-24-12-23-17-8-6-15(28(38)39)10-21(17)35-37(23)27(24)25(18-4-3-5-20(32)26(18)33)30(36)19-9-7-16(31)11-22(19)34-29(30)40/h3-11,14,24-25,27H,12-13H2,1-2H3,(H,34,40)(H,38,39)/t24-,25-,27+,30+/m0/s1
InChIKeyLQOGSDFKCQZUQP-VBVRERCOSA-N
MW579.46 g/mol
LogP6.25
Rot. Bonds4

About (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'-carboxylic acid

(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'-carboxylic acid (PubChem CID 129264133) has the molecular formula C30H25Cl2FN4O3 and a molecular weight of 579.46 g/mol. Its IUPAC name is (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'-carboxylic acid.

Molecular Properties

Compound Name(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'-carboxylic acid
PubChem CID129264133
Molecular FormulaC30H25Cl2FN4O3
Molecular Weight579.46 g/mol
Exact Mass578.13
IUPAC Name(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'-carboxylic acid
SMILESCC(C)CN1[C@H]2Cc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H25Cl2FN4O3/c1-14(2)13-36-24-12-23-17-8-6-15(28(38)39)10-21(17)35-37(23)27(24)25(18-4-3-5-20(32)26(18)33)30(36)19-9-7-16(31)11-22(19)34-29(30)40/h3-11,14,24-25,27H,12-13H2,1-2H3,(H,34,40)(H,38,39)/t24-,25-,27+,30+/m0/s1
InChIKeyLQOGSDFKCQZUQP-VBVRERCOSA-N
XLogP6.25
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.46
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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'-carboxylic acid?
The IUPAC name of (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'-carboxylic acid (CID 129264133) is (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'-carboxylic acid.
What is the SMILES notation for (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'-carboxylic acid?
The canonical SMILES for (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'-carboxylic acid is CC(C)CN1[C@H]2Cc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (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'-carboxylic acid?
The InChIKey is LQOGSDFKCQZUQP-VBVRERCOSA-N. The full InChI is InChI=1S/C30H25Cl2FN4O3/c1-14(2)13-36-24-12-23-17-8-6-15(28(38)39)10-21(17)35-37(23)27(24)25(18-4-3-5-20(32)26(18)33)30(36)19-9-7-16(31)11-22(19)34-29(30)40/h3-11,14,24-25,27H,12-13H2,1-2H3,(H,34,40)(H,38,39)/t24-,25-,27+,30+/m0/s1.
What are the key properties of (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'-carboxylic acid?
(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'-carboxylic acid has a molecular weight of 579.46 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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'-carboxylic acid is sourced from PubChem (CID 129264133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).