(2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane

C25H33N3O3 — CID 142183165

IUPAC(2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane
SMILESCC.Cc1[nH]c2ccccc2c1C[C@H](N)C(=O)NCC1CC1.c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21N3O.C7H6O2.C2H6/c1-10-13(12-4-2-3-5-15(12)19-10)8-14(17)16(20)18-9-11-6-7-11;1-2-4-7-6(3-1)8-5-9-7;1-2/h2-5,11,14,19H,6-9,17H2,1H3,(H,18,20);1-4H,5H2;1-2H3/t14-;;/m0../s1
InChIKeyMBJRXAFRRMBPSV-UTLKBRERSA-N
MW423.56 g/mol
LogP4.31
Rot. Bonds5

About (2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane

(2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane (PubChem CID 142183165) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane
PubChem CID142183165
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane
SMILESCC.Cc1[nH]c2ccccc2c1C[C@H](N)C(=O)NCC1CC1.c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21N3O.C7H6O2.C2H6/c1-10-13(12-4-2-3-5-15(12)19-10)8-14(17)16(20)18-9-11-6-7-11;1-2-4-7-6(3-1)8-5-9-7;1-2/h2-5,11,14,19H,6-9,17H2,1H3,(H,18,20);1-4H,5H2;1-2H3/t14-;;/m0../s1
InChIKeyMBJRXAFRRMBPSV-UTLKBRERSA-N
XLogP4.31
TPSA89.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-amino-N,N-dimethyl-3-(2-methyl-1H-indol-3-yl)propanamide
CID 116850216
N-(cyclopropylmethyl)-2-methyl-1H-indole-3-carboxamide
CID 34829550
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 142183186
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053
N-(2-aminopropyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 110833859
ethyl 2-amino-3-(2-cyclohexyl-1H-indol-3-yl)propanoate
CID 44719141
N-[[1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80550988
1-acetyl-N-[(2-methyl-1H-indol-3-yl)methyl]piperidine-4-carboxamide
CID 110794090
(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid
CID 67628327
methyl 2-[(2-methyl-1H-indol-3-yl)methyl]prop-2-enoate
CID 15946262
3-amino-1-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
CID 115193047
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 86925978

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane?
The IUPAC name of (2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane (CID 142183165) is (2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane.
What is the SMILES notation for (2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane?
The canonical SMILES for (2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane is CC.Cc1[nH]c2ccccc2c1C[C@H](N)C(=O)NCC1CC1.c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane?
The InChIKey is MBJRXAFRRMBPSV-UTLKBRERSA-N. The full InChI is InChI=1S/C16H21N3O.C7H6O2.C2H6/c1-10-13(12-4-2-3-5-15(12)19-10)8-14(17)16(20)18-9-11-6-7-11;1-2-4-7-6(3-1)8-5-9-7;1-2/h2-5,11,14,19H,6-9,17H2,1H3,(H,18,20);1-4H,5H2;1-2H3/t14-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane?
(2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane has a molecular weight of 423.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(cyclopropylmethyl)-3-(2-methyl-1H-indol-3-yl)propanamide;1,3-benzodioxole;ethane is sourced from PubChem (CID 142183165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).