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

C33H43N3O4 — CID 6480933

IUPAC3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
SMILESCCN(CC)C1CCN(C(=O)Cn2c(-c3ccc(OC)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C33H43N3O4/c1-4-34(5-2)26-17-19-35(20-18-26)30(37)22-36-29-21-25(33(38)39)13-16-28(29)31(23-9-7-6-8-10-23)32(36)24-11-14-27(40-3)15-12-24/h11-16,21,23,26H,4-10,17-20,22H2,1-3H3,(H,38,39)
InChIKeyQDKWIMRPCIYPFS-UHFFFAOYSA-N
MW545.72 g/mol
LogP6.40
Rot. Bonds9

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

3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid (PubChem CID 6480933) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
PubChem CID6480933
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
IUPAC Name3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid
SMILESCCN(CC)C1CCN(C(=O)Cn2c(-c3ccc(OC)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C33H43N3O4/c1-4-34(5-2)26-17-19-35(20-18-26)30(37)22-36-29-21-25(33(38)39)13-16-28(29)31(23-9-7-6-8-10-23)32(36)24-11-14-27(40-3)15-12-24/h11-16,21,23,26H,4-10,17-20,22H2,1-3H3,(H,38,39)
InChIKeyQDKWIMRPCIYPFS-UHFFFAOYSA-N
XLogP6.40
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 56.40
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-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid (CID 6480933) is 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid is CCN(CC)C1CCN(C(=O)Cn2c(-c3ccc(OC)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid?
The InChIKey is QDKWIMRPCIYPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-4-34(5-2)26-17-19-35(20-18-26)30(37)22-36-29-21-25(33(38)39)13-16-28(29)31(23-9-7-6-8-10-23)32(36)24-11-14-27(40-3)15-12-24/h11-16,21,23,26H,4-10,17-20,22H2,1-3H3,(H,38,39).
What are the key properties of 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid?
3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid has a molecular weight of 545.72 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)indole-6-carboxylic acid is sourced from PubChem (CID 6480933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).