(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid

C32H29Cl2FN4O4 — CID 129028795

IUPAC(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
SMILESCC(C)OCCN1[C@H]2CCn3c(nc4cc(C(=O)O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C32H29Cl2FN4O4/c1-16(2)43-13-12-39-25-10-11-38-24-9-6-17(30(40)41)14-23(24)36-29(38)26(25)27(19-4-3-5-21(34)28(19)35)32(39)20-8-7-18(33)15-22(20)37-31(32)42/h3-9,14-16,25-27H,10-13H2,1-2H3,(H,37,42)(H,40,41)/t25-,26+,27-,32+/m0/s1
InChIKeyUHUQMQVIKGZMSC-ACIRYHQQSA-N
MW623.51 g/mol
LogP6.41
Rot. Bonds6

About (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid

(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid (PubChem CID 129028795) has the molecular formula C32H29Cl2FN4O4 and a molecular weight of 623.51 g/mol. Its IUPAC name is (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid.

Molecular Properties

Compound Name(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
PubChem CID129028795
Molecular FormulaC32H29Cl2FN4O4
Molecular Weight623.51 g/mol
Exact Mass622.15
IUPAC Name(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid
SMILESCC(C)OCCN1[C@H]2CCn3c(nc4cc(C(=O)O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C32H29Cl2FN4O4/c1-16(2)43-13-12-39-25-10-11-38-24-9-6-17(30(40)41)14-23(24)36-29(38)26(25)27(19-4-3-5-21(34)28(19)35)32(39)20-8-7-18(33)15-22(20)37-31(32)42/h3-9,14-16,25-27H,10-13H2,1-2H3,(H,37,42)(H,40,41)/t25-,26+,27-,32+/m0/s1
InChIKeyUHUQMQVIKGZMSC-ACIRYHQQSA-N
XLogP6.41
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.51
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?
The IUPAC name of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid (CID 129028795) is (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid.
What is the SMILES notation for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?
The canonical SMILES for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid is CC(C)OCCN1[C@H]2CCn3c(nc4cc(C(=O)O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?
The InChIKey is UHUQMQVIKGZMSC-ACIRYHQQSA-N. The full InChI is InChI=1S/C32H29Cl2FN4O4/c1-16(2)43-13-12-39-25-10-11-38-24-9-6-17(30(40)41)14-23(24)36-29(38)26(25)27(19-4-3-5-21(34)28(19)35)32(39)20-8-7-18(33)15-22(20)37-31(32)42/h3-9,14-16,25-27H,10-13H2,1-2H3,(H,37,42)(H,40,41)/t25-,26+,27-,32+/m0/s1.
What are the key properties of (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid?
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid has a molecular weight of 623.51 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-(2-propan-2-yloxyethyl)spiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylic acid is sourced from PubChem (CID 129028795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).