N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide

C27H26Cl2FN3O — CID 71769547

IUPACN-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide
SMILESCc1c(C(=O)N(CCN(C)C)Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C27H26Cl2FN3O/c1-18-22-6-4-5-7-25(22)33(21-11-9-20(30)10-12-21)26(18)27(34)32(15-14-31(2)3)17-19-8-13-23(28)24(29)16-19/h4-13,16H,14-15,17H2,1-3H3
InChIKeyNMJHGHRZJKQANU-UHFFFAOYSA-N
MW498.43 g/mol
LogP6.59
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide

N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide (PubChem CID 71769547) has the molecular formula C27H26Cl2FN3O and a molecular weight of 498.43 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide
PubChem CID71769547
Molecular FormulaC27H26Cl2FN3O
Molecular Weight498.43 g/mol
Exact Mass497.14
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide
SMILESCc1c(C(=O)N(CCN(C)C)Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C27H26Cl2FN3O/c1-18-22-6-4-5-7-25(22)33(21-11-9-20(30)10-12-21)26(18)27(34)32(15-14-31(2)3)17-19-8-13-23(28)24(29)16-19/h4-13,16H,14-15,17H2,1-3H3
InChIKeyNMJHGHRZJKQANU-UHFFFAOYSA-N
XLogP6.59
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide (CID 71769547) is N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide is Cc1c(C(=O)N(CCN(C)C)Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide?
The InChIKey is NMJHGHRZJKQANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O/c1-18-22-6-4-5-7-25(22)33(21-11-9-20(30)10-12-21)26(18)27(34)32(15-14-31(2)3)17-19-8-13-23(28)24(29)16-19/h4-13,16H,14-15,17H2,1-3H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide has a molecular weight of 498.43 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1-(4-fluorophenyl)-3-methylindole-2-carboxamide is sourced from PubChem (CID 71769547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).