[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine

C30H40N4O3 — CID 144656649

IUPAC[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine
SMILESCC1CC(C#N)N(C(=O)CC23CC4CC(C2)CC(OC(=O)Cc2c[nH]c5ccccc25)(C4)C3)C1.CNC
InChIInChI=1S/C28H33N3O3.C2H7N/c1-18-6-22(14-29)31(16-18)25(32)13-27-9-19-7-20(10-27)12-28(11-19,17-27)34-26(33)8-21-15-30-24-5-3-2-4-23(21)24;1-3-2/h2-5,15,18-20,22,30H,6-13,16-17H2,1H3;3H,1-2H3
InChIKeyVSFPGEQOPGMGFO-UHFFFAOYSA-N
MW504.68 g/mol
LogP4.58
Rot. Bonds5

About [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine

[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine (PubChem CID 144656649) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine.

Molecular Properties

Compound Name[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine
PubChem CID144656649
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Name[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine
SMILESCC1CC(C#N)N(C(=O)CC23CC4CC(C2)CC(OC(=O)Cc2c[nH]c5ccccc25)(C4)C3)C1.CNC
InChIInChI=1S/C28H33N3O3.C2H7N/c1-18-6-22(14-29)31(16-18)25(32)13-27-9-19-7-20(10-27)12-28(11-19,17-27)34-26(33)8-21-15-30-24-5-3-2-4-23(21)24;1-3-2/h2-5,15,18-20,22,30H,6-13,16-17H2,1H3;3H,1-2H3
InChIKeyVSFPGEQOPGMGFO-UHFFFAOYSA-N
XLogP4.58
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine 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

(2R,8S,8aR)-8-[(R)-2-[(Adamantane-1-carbonyl)-amino]-3-(1H-indol-3-yl)-propionylamino]-2-benzyl-3-oxo-octahydro-indolizine-2-carboxylic acid methyl ester
CID 44386486
(2S,8R,8aS)-8-[(R)-2-[(Adamantane-1-carbonyl)-amino]-3-(1H-indol-3-yl)-propionylamino]-2-benzyl-3-oxo-octahydro-indolizine-2-carboxylic acid methyl ester
CID 44387108
ethyl (3R)-2'-amino-1-benzyl-5'-cyano-6'-(1H-indol-3-yl)-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 49798472
tert-butyl 3-[5-[2-[[(4-fluoro-2-pyrrolidin-1-ylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
CID 121438289
tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate
CID 138705577
methyl N-(tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl)tryptophanate
CID 3734771
(2R,3R)-Methyl 2-(1-benzyl-1H-indol-3-yl)-2,3-diphenyl-3-(phenylamino)propanoate
CID 57340933
tert-butyl (2S)-3-amino-2-(1H-indol-3-yl)-2-phenylpropanoate
CID 102227315
methyl (E)-2,2-bis(1H-indol-3-yl)-4-phenylbut-3-enoate
CID 134850885
ethyl (2S,3R)-3-cyano-2-(1H-indol-3-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate
CID 135018246
ethyl 2-(1H-indol-3-yl)-4-oxo-4-(2-oxopyrrolidin-1-yl)butanoate
CID 135021331
Tosaka20161121
CID 168328418

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine?
The IUPAC name of [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine (CID 144656649) is [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine.
What is the SMILES notation for [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine?
The canonical SMILES for [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine is CC1CC(C#N)N(C(=O)CC23CC4CC(C2)CC(OC(=O)Cc2c[nH]c5ccccc25)(C4)C3)C1.CNC.
What is the InChIKey of [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine?
The InChIKey is VSFPGEQOPGMGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3.C2H7N/c1-18-6-22(14-29)31(16-18)25(32)13-27-9-19-7-20(10-27)12-28(11-19,17-27)34-26(33)8-21-15-30-24-5-3-2-4-23(21)24;1-3-2/h2-5,15,18-20,22,30H,6-13,16-17H2,1H3;3H,1-2H3.
What are the key properties of [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine?
[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine has a molecular weight of 504.68 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 2-(1H-indol-3-yl)acetate;N-methylmethanamine is sourced from PubChem (CID 144656649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).