ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate

C28H36N4O3 — CID 176939939

IUPACethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
SMILESCC.COC(=O)c1ccc(C2CCCCN2Cc2c(OC)cc(C)c3[nH]ccc23)c(NCC#N)c1
InChIInChI=1S/C26H30N4O3.C2H6/c1-17-14-24(32-2)21(19-9-11-29-25(17)19)16-30-13-5-4-6-23(30)20-8-7-18(26(31)33-3)15-22(20)28-12-10-27;1-2/h7-9,11,14-15,23,28-29H,4-6,12-13,16H2,1-3H3;1-2H3
InChIKeyRQHLGYNTSWSTSD-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.96
Rot. Bonds7

About ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate

ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate (PubChem CID 176939939) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate.

Molecular Properties

Compound Nameethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
PubChem CID176939939
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Nameethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
SMILESCC.COC(=O)c1ccc(C2CCCCN2Cc2c(OC)cc(C)c3[nH]ccc23)c(NCC#N)c1
InChIInChI=1S/C26H30N4O3.C2H6/c1-17-14-24(32-2)21(19-9-11-29-25(17)19)16-30-13-5-4-6-23(30)20-8-7-18(26(31)33-3)15-22(20)28-12-10-27;1-2/h7-9,11,14-15,23,28-29H,4-6,12-13,16H2,1-3H3;1-2H3
InChIKeyRQHLGYNTSWSTSD-UHFFFAOYSA-N
XLogP5.96
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane
CID 176939697
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 166762650
4-[(2S)-1-[[7-[[2-[5-carboxy-2-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]anilino]cyclopropyl]methyl]-5-methoxy-1H-indol-4-yl]methyl]piperidin-2-yl]-3-(cyclopropylamino)benzoic acid
CID 176939808
2-amino-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176939626
4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid
CID 174345665
2-(difluoromethyl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176842182
dihydroxy-[3-(4-methoxycarbonylphenyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-methylazanium
CID 166460849
4-[2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]-3-(2-methylsulfonylethylamino)benzoic acid
CID 176940008
2-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-4-methyl-1,3-thiazole
CID 141439639
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate?
The IUPAC name of ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate (CID 176939939) is ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate.
What is the SMILES notation for ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate?
The canonical SMILES for ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate is CC.COC(=O)c1ccc(C2CCCCN2Cc2c(OC)cc(C)c3[nH]ccc23)c(NCC#N)c1.
What is the InChIKey of ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate?
The InChIKey is RQHLGYNTSWSTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3.C2H6/c1-17-14-24(32-2)21(19-9-11-29-25(17)19)16-30-13-5-4-6-23(30)20-8-7-18(26(31)33-3)15-22(20)28-12-10-27;1-2/h7-9,11,14-15,23,28-29H,4-6,12-13,16H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate?
ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate has a molecular weight of 476.62 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(cyanomethylamino)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate is sourced from PubChem (CID 176939939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).