methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate

C14H18N2O4 — CID 171882241

IUPACmethyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CCN)cc2[nH]ccc12
InChIInChI=1S/C14H18N2O4/c1-20-14(19)10-6-8(13(18)12(17)2-4-15)7-11-9(10)3-5-16-11/h3,5-7,12-13,16-18H,2,4,15H2,1H3
InChIKeyCSYQVKXAZCZHAJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.70
Rot. Bonds5

About methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate

methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate (PubChem CID 171882241) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate
PubChem CID171882241
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CCN)cc2[nH]ccc12
InChIInChI=1S/C14H18N2O4/c1-20-14(19)10-6-8(13(18)12(17)2-4-15)7-11-9(10)3-5-16-11/h3,5-7,12-13,16-18H,2,4,15H2,1H3
InChIKeyCSYQVKXAZCZHAJ-UHFFFAOYSA-N
XLogP0.70
TPSA108.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-hydroxy-1H-indole-4-carboxylate
CID 76846746
methyl 6-fluoro-1H-indole-4-carboxylate
CID 46835634
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
4-amino-1-(1H-pyrrolo[3,2-b]pyridin-6-yl)butane-1,2-diol
CID 171881415
ethyl 6-amino-1H-indole-4-carboxylate
CID 53435938
methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate
CID 171880442
methyl 6-phenylmethoxy-1H-indole-4-carboxylate
CID 138110778
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate
CID 171882423
methyl 6-(phenylcarbamoylamino)-1H-indole-4-carboxylate
CID 166209612
methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate?
The IUPAC name of methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate (CID 171882241) is methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate?
The canonical SMILES for methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate is COC(=O)c1cc(C(O)C(O)CCN)cc2[nH]ccc12.
What is the InChIKey of methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate?
The InChIKey is CSYQVKXAZCZHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-20-14(19)10-6-8(13(18)12(17)2-4-15)7-11-9(10)3-5-16-11/h3,5-7,12-13,16-18H,2,4,15H2,1H3.
What are the key properties of methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate?
methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-amino-1,2-dihydroxybutyl)-1H-indole-4-carboxylate is sourced from PubChem (CID 171882241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).