3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid

C28H35N3O3 — CID 6480924

IUPAC3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)Cc1cccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)c1
InChIInChI=1S/C28H35N3O3/c1-29(2)17-19-9-8-12-21(15-19)27-26(20-10-6-5-7-11-20)23-14-13-22(28(33)34)16-24(23)31(27)18-25(32)30(3)4/h8-9,12-16,20H,5-7,10-11,17-18H2,1-4H3,(H,33,34)
InChIKeyBNGVYMYRSHIVNQ-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.20
Rot. Bonds7

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

3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 6480924) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
PubChem CID6480924
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)Cc1cccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)c1
InChIInChI=1S/C28H35N3O3/c1-29(2)17-19-9-8-12-21(15-19)27-26(20-10-6-5-7-11-20)23-14-13-22(28(33)34)16-24(23)31(27)18-25(32)30(3)4/h8-9,12-16,20H,5-7,10-11,17-18H2,1-4H3,(H,33,34)
InChIKeyBNGVYMYRSHIVNQ-UHFFFAOYSA-N
XLogP5.20
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid (CID 6480924) is 3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid is CN(C)Cc1cccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)c1.
What is the InChIKey of 3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is BNGVYMYRSHIVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-29(2)17-19-9-8-12-21(15-19)27-26(20-10-6-5-7-11-20)23-14-13-22(28(33)34)16-24(23)31(27)18-25(32)30(3)4/h8-9,12-16,20H,5-7,10-11,17-18H2,1-4H3,(H,33,34).
What are the key properties of 3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 461.61 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[3-[(dimethylamino)methyl]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 6480924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).