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

C30H41N3O3 — CID 6480921

IUPAC2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)C1CCN(C(=O)Cn2c(C3=CCCCC3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C30H41N3O3/c1-31(2)24-15-17-32(18-16-24)27(34)20-33-26-19-23(30(35)36)13-14-25(26)28(21-9-5-3-6-10-21)29(33)22-11-7-4-8-12-22/h11,13-14,19,21,24H,3-10,12,15-18,20H2,1-2H3,(H,35,36)
InChIKeySROPYZHRQRBMSP-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.90
Rot. Bonds6

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

2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 6480921) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
PubChem CID6480921
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)C1CCN(C(=O)Cn2c(C3=CCCCC3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C30H41N3O3/c1-31(2)24-15-17-32(18-16-24)27(34)20-33-26-19-23(30(35)36)13-14-25(26)28(21-9-5-3-6-10-21)29(33)22-11-7-4-8-12-22/h11,13-14,19,21,24H,3-10,12,15-18,20H2,1-2H3,(H,35,36)
InChIKeySROPYZHRQRBMSP-UHFFFAOYSA-N
XLogP5.90
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid (CID 6480921) is 2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid is CN(C)C1CCN(C(=O)Cn2c(C3=CCCCC3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is SROPYZHRQRBMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-31(2)24-15-17-32(18-16-24)27(34)20-33-26-19-23(30(35)36)13-14-25(26)28(21-9-5-3-6-10-21)29(33)22-11-7-4-8-12-22/h11,13-14,19,21,24H,3-10,12,15-18,20H2,1-2H3,(H,35,36).
What are the key properties of 2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid?
2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 491.68 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 6480921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).