methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate

C14H16N4O4 — CID 171880450

IUPACmethyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(C(O)C(O)CCN=[N+]=[N-])cc12
InChIInChI=1S/C14H16N4O4/c1-22-14(21)10-7-16-11-3-2-8(6-9(10)11)13(20)12(19)4-5-17-18-15/h2-3,6-7,12-13,16,19-20H,4-5H2,1H3
InChIKeyPQRQUXMXALLHNS-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.05
Rot. Bonds6

About methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate

methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate (PubChem CID 171880450) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate
PubChem CID171880450
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Namemethyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(C(O)C(O)CCN=[N+]=[N-])cc12
InChIInChI=1S/C14H16N4O4/c1-22-14(21)10-7-16-11-3-2-8(6-9(10)11)13(20)12(19)4-5-17-18-15/h2-3,6-7,12-13,16,19-20H,4-5H2,1H3
InChIKeyPQRQUXMXALLHNS-UHFFFAOYSA-N
XLogP2.05
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-3-(3-methoxycarbonyl-1H-indol-5-yl)propanoic acid
CID 170824941
methyl 6-(4-azido-1,2-dihydroxybutyl)-1H-indazole-4-carboxylate
CID 171880442
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171879918
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
CID 171880385
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171879917
methyl 3-(4-azido-1,2-dihydroxybutyl)-2-methylbenzoate
CID 171880038
methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826701
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950
methyl 2-(4-azido-1,2-dihydroxybutyl)pyridine-4-carboxylate
CID 171879927
methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
CID 171880034
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate (CID 171880450) is methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2ccc(C(O)C(O)CCN=[N+]=[N-])cc12.
What is the InChIKey of methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate?
The InChIKey is PQRQUXMXALLHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-22-14(21)10-7-16-11-3-2-8(6-9(10)11)13(20)12(19)4-5-17-18-15/h2-3,6-7,12-13,16,19-20H,4-5H2,1H3.
What are the key properties of methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate?
methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 171880450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).