(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methoxy-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

C31H25Cl2FN4O4 — CID 129264141

IUPAC(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methoxy-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
SMILESCOc1cc2c3n(nc2cc1C(=O)O)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H25Cl2FN4O4/c1-42-25-11-17-21(10-18(25)29(39)40)36-38-23(17)12-24-28(38)26(16-3-2-4-20(33)27(16)34)31(37(24)13-14-5-6-14)19-8-7-15(32)9-22(19)35-30(31)41/h2-4,7-11,14,24,26,28H,5-6,12-13H2,1H3,(H,35,41)(H,39,40)/t24-,26-,28+,31+/m0/s1
InChIKeyHELWHOCPNPKQES-XYKPQQNDSA-N
MW607.47 g/mol
LogP6.01
Rot. Bonds5

About (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methoxy-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'-(cyclopropylmethyl)-4'-methoxy-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 129264141) has the molecular formula C31H25Cl2FN4O4 and a molecular weight of 607.47 g/mol. Its IUPAC name is (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methoxy-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'-(cyclopropylmethyl)-4'-methoxy-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 CID129264141
Molecular FormulaC31H25Cl2FN4O4
Molecular Weight607.47 g/mol
Exact Mass606.12
IUPAC Name(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methoxy-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
SMILESCOc1cc2c3n(nc2cc1C(=O)O)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H25Cl2FN4O4/c1-42-25-11-17-21(10-18(25)29(39)40)36-38-23(17)12-24-28(38)26(16-3-2-4-20(33)27(16)34)31(37(24)13-14-5-6-14)19-8-7-15(32)9-22(19)35-30(31)41/h2-4,7-11,14,24,26,28H,5-6,12-13H2,1H3,(H,35,41)(H,39,40)/t24-,26-,28+,31+/m0/s1
InChIKeyHELWHOCPNPKQES-XYKPQQNDSA-N
XLogP6.01
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.47
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methoxy-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'-(cyclopropylmethyl)-4'-methoxy-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'-(cyclopropylmethyl)-4'-methoxy-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 129264141) is (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methoxy-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'-(cyclopropylmethyl)-4'-methoxy-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'-(cyclopropylmethyl)-4'-methoxy-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 COc1cc2c3n(nc2cc1C(=O)O)[C@@H]1[C@H](C3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methoxy-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 HELWHOCPNPKQES-XYKPQQNDSA-N. The full InChI is InChI=1S/C31H25Cl2FN4O4/c1-42-25-11-17-21(10-18(25)29(39)40)36-38-23(17)12-24-28(38)26(16-3-2-4-20(33)27(16)34)31(37(24)13-14-5-6-14)19-8-7-15(32)9-22(19)35-30(31)41/h2-4,7-11,14,24,26,28H,5-6,12-13H2,1H3,(H,35,41)(H,39,40)/t24-,26-,28+,31+/m0/s1.
What are the key properties of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methoxy-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'-(cyclopropylmethyl)-4'-methoxy-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 607.47 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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'-(cyclopropylmethyl)-4'-methoxy-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 129264141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).