3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one

C38H27Cl2N3O — CID 127053745

IUPAC3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1(c1cn(Cc2ccccc2Cl)c2ccccc12)c1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C38H27Cl2N3O/c39-32-16-6-1-11-25(32)21-42-23-30(27-13-3-9-19-35(27)42)38(29-15-5-8-18-34(29)41-37(38)44)31-24-43(36-20-10-4-14-28(31)36)22-26-12-2-7-17-33(26)40/h1-20,23-24H,21-22H2,(H,41,44)
InChIKeyRTDPVDANHJSHSH-UHFFFAOYSA-N
MW612.56 g/mol
LogP9.29
Rot. Bonds6

About 3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one

3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one (PubChem CID 127053745) has the molecular formula C38H27Cl2N3O and a molecular weight of 612.56 g/mol. Its IUPAC name is 3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one
PubChem CID127053745
Molecular FormulaC38H27Cl2N3O
Molecular Weight612.56 g/mol
Exact Mass611.15
IUPAC Name3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1(c1cn(Cc2ccccc2Cl)c2ccccc12)c1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C38H27Cl2N3O/c39-32-16-6-1-11-25(32)21-42-23-30(27-13-3-9-19-35(27)42)38(29-15-5-8-18-34(29)41-37(38)44)31-24-43(36-20-10-4-14-28(31)36)22-26-12-2-7-17-33(26)40/h1-20,23-24H,21-22H2,(H,41,44)
InChIKeyRTDPVDANHJSHSH-UHFFFAOYSA-N
XLogP9.29
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.56
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one?
The IUPAC name of 3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one (CID 127053745) is 3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one.
What is the SMILES notation for 3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one?
The canonical SMILES for 3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one is O=C1Nc2ccccc2C1(c1cn(Cc2ccccc2Cl)c2ccccc12)c1cn(Cc2ccccc2Cl)c2ccccc12.
What is the InChIKey of 3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one?
The InChIKey is RTDPVDANHJSHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27Cl2N3O/c39-32-16-6-1-11-25(32)21-42-23-30(27-13-3-9-19-35(27)42)38(29-15-5-8-18-34(29)41-37(38)44)31-24-43(36-20-10-4-14-28(31)36)22-26-12-2-7-17-33(26)40/h1-20,23-24H,21-22H2,(H,41,44).
What are the key properties of 3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one?
3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one has a molecular weight of 612.56 g/mol, XLogP of 9.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[1-[(2-chlorophenyl)methyl]indol-3-yl]-1H-indol-2-one is sourced from PubChem (CID 127053745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).