[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate

C27H33N3O4 — CID 55305730

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
SMILESCC(OC(=O)C1CCCCC1C(=O)N1CCc2ccccc21)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C27H33N3O4/c1-18(25(31)28-20-12-14-21(15-13-20)29(2)3)34-27(33)23-10-6-5-9-22(23)26(32)30-17-16-19-8-4-7-11-24(19)30/h4,7-8,11-15,18,22-23H,5-6,9-10,16-17H2,1-3H3,(H,28,31)
InChIKeySMUVTYDEEBEYOE-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.02
Rot. Bonds6

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate (PubChem CID 55305730) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
PubChem CID55305730
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate
SMILESCC(OC(=O)C1CCCCC1C(=O)N1CCc2ccccc21)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C27H33N3O4/c1-18(25(31)28-20-12-14-21(15-13-20)29(2)3)34-27(33)23-10-6-5-9-22(23)26(32)30-17-16-19-8-4-7-11-24(19)30/h4,7-8,11-15,18,22-23H,5-6,9-10,16-17H2,1-3H3,(H,28,31)
InChIKeySMUVTYDEEBEYOE-UHFFFAOYSA-N
XLogP4.02
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]benzoate
CID 55347711
4-[[(1S,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 26057672
cis-(1S,2R)-2-(2,3-dihydroindole-1-carbonyl)-N-(3,5-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 30880312
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 51454559
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 42899080
N-[4-(diethylamino)phenyl]-2-(2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide
CID 109141370
methyl (E)-4-[[(1R,2S)-2-(2,3-dihydroindole-1-carbonyl)cyclohexanecarbonyl]amino]but-2-enoate
CID 146095874
2-(2,3-dihydroindole-1-carbonyl)-N-[2-(N-methylanilino)ethyl]cyclohexane-1-carboxamide
CID 55533127
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[4-(dimethylamino)phenyl]benzamide
CID 78776545
2-(2,3-dihydroindole-1-carbonyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]cyclohexane-1-carboxamide
CID 55706236
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 55372437
2-(2,3-dihydroindole-1-carbonyl)-N-(3-methylsulfanylphenyl)cyclohexane-1-carboxamide
CID 46421494

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate (CID 55305730) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate is CC(OC(=O)C1CCCCC1C(=O)N1CCc2ccccc21)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
The InChIKey is SMUVTYDEEBEYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-18(25(31)28-20-12-14-21(15-13-20)29(2)3)34-27(33)23-10-6-5-9-22(23)26(32)30-17-16-19-8-4-7-11-24(19)30/h4,7-8,11-15,18,22-23H,5-6,9-10,16-17H2,1-3H3,(H,28,31).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2,3-dihydroindole-1-carbonyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 55305730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).