bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one)

C66H66Cl4N6O6 — CID 139093413

IUPACbis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one)
SMILESCOc1ccc(NC2=C([C@]3(c4c[nH]c5ccccc45)C(=O)N(C)c4ccccc43)C(=O)CC(C)(C)C2)cc1.COc1ccc(NC2=C([C@]3(c4c[nH]c5ccccc45)C(=O)N(C)c4ccccc43)C(=O)CC(C)(C)C2)cc1.ClCCl.ClCCl
InChIInChI=1S/2C32H31N3O3.2CH2Cl2/c2*1-31(2)17-26(34-20-13-15-21(38-4)16-14-20)29(28(36)18-31)32(24-19-33-25-11-7-5-9-22(24)25)23-10-6-8-12-27(23)35(3)30(32)37;2*2-1-3/h2*5-16,19,33-34H,17-18H2,1-4H3;2*1H2/t2*32-;;/m00../s1
InChIKeyIEWMXNWTNODLCH-MPYDGSBBSA-N
MW1181.10 g/mol
LogP15.23
Rot. Bonds10

About bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one)

bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one) (PubChem CID 139093413) has the molecular formula C66H66Cl4N6O6 and a molecular weight of 1181.10 g/mol. Its IUPAC name is bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one).

Molecular Properties

Compound Namebis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one)
PubChem CID139093413
Molecular FormulaC66H66Cl4N6O6
Molecular Weight1181.10 g/mol
Exact Mass1178.38
IUPAC Namebis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one)
SMILESCOc1ccc(NC2=C([C@]3(c4c[nH]c5ccccc45)C(=O)N(C)c4ccccc43)C(=O)CC(C)(C)C2)cc1.COc1ccc(NC2=C([C@]3(c4c[nH]c5ccccc45)C(=O)N(C)c4ccccc43)C(=O)CC(C)(C)C2)cc1.ClCCl.ClCCl
InChIInChI=1S/2C32H31N3O3.2CH2Cl2/c2*1-31(2)17-26(34-20-13-15-21(38-4)16-14-20)29(28(36)18-31)32(24-19-33-25-11-7-5-9-22(24)25)23-10-6-8-12-27(23)35(3)30(32)37;2*2-1-3/h2*5-16,19,33-34H,17-18H2,1-4H3;2*1H2/t2*32-;;/m00../s1
InChIKeyIEWMXNWTNODLCH-MPYDGSBBSA-N
XLogP15.23
TPSA148.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.10
LogP ≤ 515.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one)?
The IUPAC name of bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one) (CID 139093413) is bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one).
What is the SMILES notation for bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one)?
The canonical SMILES for bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one) is COc1ccc(NC2=C([C@]3(c4c[nH]c5ccccc45)C(=O)N(C)c4ccccc43)C(=O)CC(C)(C)C2)cc1.COc1ccc(NC2=C([C@]3(c4c[nH]c5ccccc45)C(=O)N(C)c4ccccc43)C(=O)CC(C)(C)C2)cc1.ClCCl.ClCCl.
What is the InChIKey of bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one)?
The InChIKey is IEWMXNWTNODLCH-MPYDGSBBSA-N. The full InChI is InChI=1S/2C32H31N3O3.2CH2Cl2/c2*1-31(2)17-26(34-20-13-15-21(38-4)16-14-20)29(28(36)18-31)32(24-19-33-25-11-7-5-9-22(24)25)23-10-6-8-12-27(23)35(3)30(32)37;2*2-1-3/h2*5-16,19,33-34H,17-18H2,1-4H3;2*1H2/t2*32-;;/m00../s1.
What are the key properties of bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one)?
bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one) has a molecular weight of 1181.10 g/mol, XLogP of 15.23, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethane);bis((3R)-3-(1H-indol-3-yl)-3-[2-(4-methoxyanilino)-4,4-dimethyl-6-oxocyclohexen-1-yl]-1-methylindol-2-one) is sourced from PubChem (CID 139093413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).