1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine

C68H58Cl3N7O2 — CID 158177256

IUPAC1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine
SMILESCc1ccc(CCl)cc1.Cc1ccc2cc(N)ccc2n1.Cc1ccc2cc(NC(=O)C(=O)c3cn(Cc4ccc(Cl)cc4)c4ccccc34)ccc2n1.Clc1ccc(Cn2ccc3ccccc32)cc1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C27H20ClN3O2.C15H12ClN.C10H10N2.C8H9Cl.C8H7N/c1-17-6-9-19-14-21(12-13-24(19)29-17)30-27(33)26(32)23-16-31(25-5-3-2-4-22(23)25)15-18-7-10-20(28)11-8-18;16-14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17;1-7-2-3-8-6-9(11)4-5-10(8)12-7;1-7-2-4-8(6-9)5-3-7;1-2-4-8-7(3-1)5-6-9-8/h2-14,16H,15H2,1H3,(H,30,33);1-10H,11H2;2-6H,11H2,1H3;2-5H,6H2,1H3;1-6,9H
InChIKeyFYDNIYZEEXTYRA-UHFFFAOYSA-N
MW1111.62 g/mol
LogP17.39
Rot. Bonds8

About 1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine

1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine (PubChem CID 158177256) has the molecular formula C68H58Cl3N7O2 and a molecular weight of 1111.62 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine.

Molecular Properties

Compound Name1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine
PubChem CID158177256
Molecular FormulaC68H58Cl3N7O2
Molecular Weight1111.62 g/mol
Exact Mass1109.37
IUPAC Name1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine
SMILESCc1ccc(CCl)cc1.Cc1ccc2cc(N)ccc2n1.Cc1ccc2cc(NC(=O)C(=O)c3cn(Cc4ccc(Cl)cc4)c4ccccc34)ccc2n1.Clc1ccc(Cn2ccc3ccccc32)cc1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C27H20ClN3O2.C15H12ClN.C10H10N2.C8H9Cl.C8H7N/c1-17-6-9-19-14-21(12-13-24(19)29-17)30-27(33)26(32)23-16-31(25-5-3-2-4-22(23)25)15-18-7-10-20(28)11-8-18;16-14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17;1-7-2-3-8-6-9(11)4-5-10(8)12-7;1-7-2-4-8(6-9)5-3-7;1-2-4-8-7(3-1)5-6-9-8/h2-14,16H,15H2,1H3,(H,30,33);1-10H,11H2;2-6H,11H2,1H3;2-5H,6H2,1H3;1-6,9H
InChIKeyFYDNIYZEEXTYRA-UHFFFAOYSA-N
XLogP17.39
TPSA123.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.62
LogP ≤ 517.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine?
The IUPAC name of 1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine (CID 158177256) is 1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine.
What is the SMILES notation for 1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine?
The canonical SMILES for 1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine is Cc1ccc(CCl)cc1.Cc1ccc2cc(N)ccc2n1.Cc1ccc2cc(NC(=O)C(=O)c3cn(Cc4ccc(Cl)cc4)c4ccccc34)ccc2n1.Clc1ccc(Cn2ccc3ccccc32)cc1.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine?
The InChIKey is FYDNIYZEEXTYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O2.C15H12ClN.C10H10N2.C8H9Cl.C8H7N/c1-17-6-9-19-14-21(12-13-24(19)29-17)30-27(33)26(32)23-16-31(25-5-3-2-4-22(23)25)15-18-7-10-20(28)11-8-18;16-14-7-5-12(6-8-14)11-17-10-9-13-3-1-2-4-15(13)17;1-7-2-3-8-6-9(11)4-5-10(8)12-7;1-7-2-4-8(6-9)5-3-7;1-2-4-8-7(3-1)5-6-9-8/h2-14,16H,15H2,1H3,(H,30,33);1-10H,11H2;2-6H,11H2,1H3;2-5H,6H2,1H3;1-6,9H.
What are the key properties of 1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine?
1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine has a molecular weight of 1111.62 g/mol, XLogP of 17.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-methylbenzene;1-[(4-chlorophenyl)methyl]indole;2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-(2-methylquinolin-6-yl)-2-oxoacetamide;1H-indole;2-methylquinolin-6-amine is sourced from PubChem (CID 158177256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).