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

C28H32ClN3O4 — CID 6480895

IUPAC2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)C(=O)CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C28H32ClN3O4/c1-30(2)24(33)16-31(3)25(34)17-32-23-15-20(28(35)36)11-14-22(23)26(18-7-5-4-6-8-18)27(32)19-9-12-21(29)13-10-19/h9-15,18H,4-8,16-17H2,1-3H3,(H,35,36)
InChIKeyFDGHCHXCSGYZGL-UHFFFAOYSA-N
MW510.03 g/mol
LogP5.25
Rot. Bonds7

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

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 6480895) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid
PubChem CID6480895
Molecular FormulaC28H32ClN3O4
Molecular Weight510.03 g/mol
Exact Mass509.21
IUPAC Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)C(=O)CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C28H32ClN3O4/c1-30(2)24(33)16-31(3)25(34)17-32-23-15-20(28(35)36)11-14-22(23)26(18-7-5-4-6-8-18)27(32)19-9-12-21(29)13-10-19/h9-15,18H,4-8,16-17H2,1-3H3,(H,35,36)
InChIKeyFDGHCHXCSGYZGL-UHFFFAOYSA-N
XLogP5.25
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 55.25
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-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid (CID 6480895) is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid is CN(C)C(=O)CN(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is FDGHCHXCSGYZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c1-30(2)24(33)16-31(3)25(34)17-32-23-15-20(28(35)36)11-14-22(23)26(18-7-5-4-6-8-18)27(32)19-9-12-21(29)13-10-19/h9-15,18H,4-8,16-17H2,1-3H3,(H,35,36).
What are the key properties of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid?
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 510.03 g/mol, XLogP of 5.25, 7 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-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 6480895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).