3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid

C25H29N3O4 — CID 6480930

IUPAC3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cn1
InChIInChI=1S/C25H29N3O4/c1-27(2)22(29)15-28-20-13-17(25(30)31)9-11-19(20)23(16-7-5-4-6-8-16)24(28)18-10-12-21(32-3)26-14-18/h9-14,16H,4-8,15H2,1-3H3,(H,30,31)
InChIKeyMOJSVBXNKNPZGA-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.55
Rot. Bonds6

About 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid

3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid (PubChem CID 6480930) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid
PubChem CID6480930
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cn1
InChIInChI=1S/C25H29N3O4/c1-27(2)22(29)15-28-20-13-17(25(30)31)9-11-19(20)23(16-7-5-4-6-8-16)24(28)18-10-12-21(32-3)26-14-18/h9-14,16H,4-8,15H2,1-3H3,(H,30,31)
InChIKeyMOJSVBXNKNPZGA-UHFFFAOYSA-N
XLogP4.55
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid (CID 6480930) is 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cn1.
What is the InChIKey of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid?
The InChIKey is MOJSVBXNKNPZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-27(2)22(29)15-28-20-13-17(25(30)31)9-11-19(20)23(16-7-5-4-6-8-16)24(28)18-10-12-21(32-3)26-14-18/h9-14,16H,4-8,15H2,1-3H3,(H,30,31).
What are the key properties of 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid?
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid has a molecular weight of 435.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxy-3-pyridinyl)indole-6-carboxylic acid is sourced from PubChem (CID 6480930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).