3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid

C18H20N4O3 — CID 166303718

IUPAC3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid
SMILESCC(Cc1cn(C)c2ccccc12)NC(=O)Cn1cncc1C(=O)O
InChIInChI=1S/C18H20N4O3/c1-12(7-13-9-21(2)15-6-4-3-5-14(13)15)20-17(23)10-22-11-19-8-16(22)18(24)25/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyQOPWQFFDFXGCOY-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.82
Rot. Bonds6

About 3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid

3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid (PubChem CID 166303718) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid
PubChem CID166303718
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid
SMILESCC(Cc1cn(C)c2ccccc12)NC(=O)Cn1cncc1C(=O)O
InChIInChI=1S/C18H20N4O3/c1-12(7-13-9-21(2)15-6-4-3-5-14(13)15)20-17(23)10-22-11-19-8-16(22)18(24)25/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyQOPWQFFDFXGCOY-UHFFFAOYSA-N
XLogP1.82
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-methylindol-3-yl)propan-2-yl]formamide
CID 166490360
2-(1-methylindol-3-yl)-N-propan-2-ylacetamide
CID 13010552
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
3-amino-4-(1-methylindol-3-yl)butanoic acid
CID 53487335
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
3-(1-methylindol-3-yl)-N-propan-2-ylpropanamide
CID 110847846
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
N-[1-(5-methoxy-1-methylindol-3-yl)propan-2-yl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 46975396
N-(2-aminopropyl)-2-(1-methylindol-3-yl)acetamide
CID 110832860
(4S)-4-(methylamino)-5-(1-methylindol-3-yl)pentan-2-one
CID 135189876

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid (CID 166303718) is 3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid is CC(Cc1cn(C)c2ccccc12)NC(=O)Cn1cncc1C(=O)O.
What is the InChIKey of 3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid?
The InChIKey is QOPWQFFDFXGCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12(7-13-9-21(2)15-6-4-3-5-14(13)15)20-17(23)10-22-11-19-8-16(22)18(24)25/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid?
3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 166303718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).