2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid

C28H35N3O3 — CID 90969466

IUPAC2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESCN(C)C1(c2ccccc2)CCC(CC(=O)NC(CCc2c[nH]c3ccccc23)C(=O)O)CC1
InChIInChI=1S/C28H35N3O3/c1-31(2)28(22-8-4-3-5-9-22)16-14-20(15-17-28)18-26(32)30-25(27(33)34)13-12-21-19-29-24-11-7-6-10-23(21)24/h3-11,19-20,25,29H,12-18H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyVRSQNMKWZDGAHU-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.71
Rot. Bonds9

About 2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid

2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 90969466) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid
PubChem CID90969466
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESCN(C)C1(c2ccccc2)CCC(CC(=O)NC(CCc2c[nH]c3ccccc23)C(=O)O)CC1
InChIInChI=1S/C28H35N3O3/c1-31(2)28(22-8-4-3-5-9-22)16-14-20(15-17-28)18-26(32)30-25(27(33)34)13-12-21-19-29-24-11-7-6-10-23(21)24/h3-11,19-20,25,29H,12-18H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyVRSQNMKWZDGAHU-UHFFFAOYSA-N
XLogP4.71
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(dimethylamino)-4-phenylcyclohexyl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-1-sulfanylurea
CID 87738701
2-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-3-(1H-indol-3-yl)propanamide;dihydrochloride
CID 68785177
2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
CID 120701902
1-[4-(dimethylamino)-4-phenylcyclohexyl]-3-[1-(1H-indol-3-yl)propan-2-yl]thiourea
CID 86601794
2-[4-(dimethylamino)-4-phenylcyclohexylidene]-6-(1H-indol-3-yl)hexanamide
CID 69335635
(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
CID 120692449
2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(4-fluorophenyl)acetamide;2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-phenylacetamide;trihydrochloride
CID 162048374
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
CID 6917052
[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382044
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-(3,3-dimethylbutylamino)-4-(1H-indol-3-yl)butanoic acid
CID 174620908

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of 2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid (CID 90969466) is 2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for 2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid is CN(C)C1(c2ccccc2)CCC(CC(=O)NC(CCc2c[nH]c3ccccc23)C(=O)O)CC1.
What is the InChIKey of 2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is VRSQNMKWZDGAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-31(2)28(22-8-4-3-5-9-22)16-14-20(15-17-28)18-26(32)30-25(27(33)34)13-12-21-19-29-24-11-7-6-10-23(21)24/h3-11,19-20,25,29H,12-18H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid?
2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 461.61 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(dimethylamino)-4-phenylcyclohexyl]acetyl]amino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 90969466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).