3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid

C16H19N3O3 — CID 82214157

IUPAC3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
SMILESCN(C)c1ccc2[nH]c(C(=O)O)c(CNC(=O)C3CC3)c2c1
InChIInChI=1S/C16H19N3O3/c1-19(2)10-5-6-13-11(7-10)12(14(18-13)16(21)22)8-17-15(20)9-3-4-9/h5-7,9,18H,3-4,8H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyGWKHYAYLBBMXOX-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.96
Rot. Bonds5

About 3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid

3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid (PubChem CID 82214157) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
PubChem CID82214157
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
SMILESCN(C)c1ccc2[nH]c(C(=O)O)c(CNC(=O)C3CC3)c2c1
InChIInChI=1S/C16H19N3O3/c1-19(2)10-5-6-13-11(7-10)12(14(18-13)16(21)22)8-17-15(20)9-3-4-9/h5-7,9,18H,3-4,8H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyGWKHYAYLBBMXOX-UHFFFAOYSA-N
XLogP1.96
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(cyclobutanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid
CID 94949079
3-[(cyclobutanecarbonylamino)methyl]-5-fluoro-1H-indole-2-carboxylic acid
CID 82214084
5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214142
5-methyl-3-[(3-methylbutanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214134
3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid
CID 94949022
5-ethyl-3-[[(2-methoxyacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214108
2-(cyclopropanecarbonylamino)-5-(dimethylamino)benzoic acid
CID 50782758
ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576467
1-acetyl-N-[(2-methyl-1H-indol-3-yl)methyl]piperidine-4-carboxamide
CID 110794090
3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 141176793
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 113086180

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid (CID 82214157) is 3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid is CN(C)c1ccc2[nH]c(C(=O)O)c(CNC(=O)C3CC3)c2c1.
What is the InChIKey of 3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid?
The InChIKey is GWKHYAYLBBMXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-19(2)10-5-6-13-11(7-10)12(14(18-13)16(21)22)8-17-15(20)9-3-4-9/h5-7,9,18H,3-4,8H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid?
3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropanecarbonylamino)methyl]-5-(dimethylamino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 82214157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).