6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one

C23H19Cl3N2O — CID 70303789

IUPAC6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2C1(Cc1cccc(Cl)c1)N1CCC2C=CC=C(Cl)C21
InChIInChI=1S/C23H19Cl3N2O/c24-16-5-1-3-14(11-16)13-23(18-8-7-17(25)12-20(18)27-22(23)29)28-10-9-15-4-2-6-19(26)21(15)28/h1-8,11-12,15,21H,9-10,13H2,(H,27,29)
InChIKeyTULFDRGIUAEODS-UHFFFAOYSA-N
MW445.78 g/mol
LogP5.77
Rot. Bonds3

About 6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one

6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one (PubChem CID 70303789) has the molecular formula C23H19Cl3N2O and a molecular weight of 445.78 g/mol. Its IUPAC name is 6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
PubChem CID70303789
Molecular FormulaC23H19Cl3N2O
Molecular Weight445.78 g/mol
Exact Mass444.06
IUPAC Name6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2C1(Cc1cccc(Cl)c1)N1CCC2C=CC=C(Cl)C21
InChIInChI=1S/C23H19Cl3N2O/c24-16-5-1-3-14(11-16)13-23(18-8-7-17(25)12-20(18)27-22(23)29)28-10-9-15-4-2-6-19(26)21(15)28/h1-8,11-12,15,21H,9-10,13H2,(H,27,29)
InChIKeyTULFDRGIUAEODS-UHFFFAOYSA-N
XLogP5.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The IUPAC name of 6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one (CID 70303789) is 6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one.
What is the SMILES notation for 6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The canonical SMILES for 6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one is O=C1Nc2cc(Cl)ccc2C1(Cc1cccc(Cl)c1)N1CCC2C=CC=C(Cl)C21.
What is the InChIKey of 6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
The InChIKey is TULFDRGIUAEODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N2O/c24-16-5-1-3-14(11-16)13-23(18-8-7-17(25)12-20(18)27-22(23)29)28-10-9-15-4-2-6-19(26)21(15)28/h1-8,11-12,15,21H,9-10,13H2,(H,27,29).
What are the key properties of 6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one?
6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one has a molecular weight of 445.78 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(7-chloro-2,3,3a,7a-tetrahydroindol-1-yl)-3-[(3-chlorophenyl)methyl]-1H-indol-2-one is sourced from PubChem (CID 70303789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).