3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid

C29H33N3O3 — CID 69441984

IUPAC3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C29H33N3O3/c1-30-16-23-15-22(30)17-31(23)26(33)18-32-25-14-21(29(34)35)12-13-24(25)27(19-8-4-2-5-9-19)28(32)20-10-6-3-7-11-20/h3,6-7,10-14,19,22-23H,2,4-5,8-9,15-18H2,1H3,(H,34,35)/t22-,23-/m0/s1
InChIKeyDUFWIXHXCFEREC-GOTSBHOMSA-N
MW471.60 g/mol
LogP4.97
Rot. Bonds5

About 3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid

3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 69441984) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
PubChem CID69441984
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C29H33N3O3/c1-30-16-23-15-22(30)17-31(23)26(33)18-32-25-14-21(29(34)35)12-13-24(25)27(19-8-4-2-5-9-19)28(32)20-10-6-3-7-11-20/h3,6-7,10-14,19,22-23H,2,4-5,8-9,15-18H2,1H3,(H,34,35)/t22-,23-/m0/s1
InChIKeyDUFWIXHXCFEREC-GOTSBHOMSA-N
XLogP4.97
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid with MolForge

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Related Compounds

3-cyclopentyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-phenylindole-6-carboxylic acid
CID 11156284
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801
3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid
CID 58923486
3-cyclohexyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenylindole-6-carboxamide
CID 11455732
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
CID 11307345
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-hydroxyphenyl)indole-6-carboxylic acid
CID 58923454
N-benzyl-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenylindole-6-carboxamide
CID 58923431
3-cyclohexyl-2-phenyl-1-(pyridin-3-ylmethyl)indole-6-carboxylic acid
CID 11178349
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-3-ylindole-6-carboxylic acid
CID 6480928
2-[3-cyclohexyl-6-(2-ethylsulfonylacetyl)-2-phenylindol-1-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 58923420
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(4-pentan-3-ylpiperazin-1-yl)ethyl]indole-6-carboxylic acid
CID 102184979
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-methoxyphenyl)indole-6-carboxylic acid
CID 58923491

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid (CID 69441984) is 3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid is CN1C[C@@H]2C[C@H]1CN2C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is DUFWIXHXCFEREC-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-30-16-23-15-22(30)17-31(23)26(33)18-32-25-14-21(29(34)35)12-13-24(25)27(19-8-4-2-5-9-19)28(32)20-10-6-3-7-11-20/h3,6-7,10-14,19,22-23H,2,4-5,8-9,15-18H2,1H3,(H,34,35)/t22-,23-/m0/s1.
What are the key properties of 3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 471.60 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 69441984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).