2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid

C30H36ClN3O3 — CID 11318402

IUPAC2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)C1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C30H36ClN3O3/c1-32(2)24-14-16-33(17-15-24)27(35)19-34-26-18-22(30(36)37)10-13-25(26)28(20-6-4-3-5-7-20)29(34)21-8-11-23(31)12-9-21/h8-13,18,20,24H,3-7,14-17,19H2,1-2H3,(H,36,37)
InChIKeyDZSWGUOVZSUQDJ-UHFFFAOYSA-N
MW522.09 g/mol
LogP6.26
Rot. Bonds6

About 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 11318402) has the molecular formula C30H36ClN3O3 and a molecular weight of 522.09 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
PubChem CID11318402
Molecular FormulaC30H36ClN3O3
Molecular Weight522.09 g/mol
Exact Mass521.24
IUPAC Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)C1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C30H36ClN3O3/c1-32(2)24-14-16-33(17-15-24)27(35)19-34-26-18-22(30(36)37)10-13-25(26)28(20-6-4-3-5-7-20)29(34)21-8-11-23(31)12-9-21/h8-13,18,20,24H,3-7,14-17,19H2,1-2H3,(H,36,37)
InChIKeyDZSWGUOVZSUQDJ-UHFFFAOYSA-N
XLogP6.26
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid (CID 11318402) is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid is CN(C)C1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is DZSWGUOVZSUQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O3/c1-32(2)24-14-16-33(17-15-24)27(35)19-34-26-18-22(30(36)37)10-13-25(26)28(20-6-4-3-5-7-20)29(34)21-8-11-23(31)12-9-21/h8-13,18,20,24H,3-7,14-17,19H2,1-2H3,(H,36,37).
What are the key properties of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 522.09 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 11318402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).