methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate

C16H19N5O3 — CID 54491111

IUPACmethyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(=O)N=[N+]=[N-])cn2CCCN(C)C
InChIInChI=1S/C16H19N5O3/c1-20(2)7-4-8-21-10-13(15(22)18-19-17)12-9-11(16(23)24-3)5-6-14(12)21/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyXVUFOQCWNNLYRZ-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.83
Rot. Bonds6

About methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate

methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate (PubChem CID 54491111) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate
PubChem CID54491111
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Namemethyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(=O)N=[N+]=[N-])cn2CCCN(C)C
InChIInChI=1S/C16H19N5O3/c1-20(2)7-4-8-21-10-13(15(22)18-19-17)12-9-11(16(23)24-3)5-6-14(12)21/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyXVUFOQCWNNLYRZ-UHFFFAOYSA-N
XLogP2.83
TPSA100.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
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

methyl 1H-indole-5-carboxylate
CID 2737635
Indocate
CID 65776
Amindocate
CID 178144
4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
methyl 1-methoxy-1H-indole-3-carboxylate
CID 10465540
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-5-carboxylate
CID 11516830
methyl (3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-carboxylate
CID 23647617
5-(methoxymethyl)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 24768508
Methyl 2-[[2-(1-methoxyindol-3-yl)acetyl]amino]benzoate
CID 141490321
methyl 1-methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylate
CID 5327679
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate?
The IUPAC name of methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate (CID 54491111) is methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate.
What is the SMILES notation for methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate?
The canonical SMILES for methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(=O)N=[N+]=[N-])cn2CCCN(C)C.
What is the InChIKey of methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate?
The InChIKey is XVUFOQCWNNLYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-20(2)7-4-8-21-10-13(15(22)18-19-17)12-9-11(16(23)24-3)5-6-14(12)21/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate?
methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbonazidoyl-1-[3-(dimethylamino)propyl]indole-5-carboxylate is sourced from PubChem (CID 54491111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).