3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide

C17H14N6O2 — CID 134853632

IUPAC3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide
SMILES[N-]=[N+]=NC(=O)c1[nH]c2ccccc2c1CNC(=O)Nc1ccccc1
InChIInChI=1S/C17H14N6O2/c18-23-22-16(24)15-13(12-8-4-5-9-14(12)21-15)10-19-17(25)20-11-6-2-1-3-7-11/h1-9,21H,10H2,(H2,19,20,25)
InChIKeyIFTRLJSGNPLLJI-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.94
Rot. Bonds4

About 3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide

3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide (PubChem CID 134853632) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide.

Molecular Properties

Compound Name3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide
PubChem CID134853632
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide
SMILES[N-]=[N+]=NC(=O)c1[nH]c2ccccc2c1CNC(=O)Nc1ccccc1
InChIInChI=1S/C17H14N6O2/c18-23-22-16(24)15-13(12-8-4-5-9-14(12)21-15)10-19-17(25)20-11-6-2-1-3-7-11/h1-9,21H,10H2,(H2,19,20,25)
InChIKeyIFTRLJSGNPLLJI-UHFFFAOYSA-N
XLogP3.94
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenylurea
CID 110775881
3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid
CID 57265028
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
1-benzyl-3-(9H-carbazol-3-yl)urea
CID 118398507
1-[(2-methyl-1H-indol-3-yl)methyl]-3-propylurea
CID 110775099
1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
CID 115169132
3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 141176793
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
CID 175447754
tert-butyl N-[(2-benzoyl-1H-indol-3-yl)methyl]carbamate
CID 70124222
3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
4-[(phenylcarbamoylamino)methyl]benzamide
CID 47118035

Frequently Asked Questions

What is the IUPAC name of 3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide?
The IUPAC name of 3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide (CID 134853632) is 3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide.
What is the SMILES notation for 3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide?
The canonical SMILES for 3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide is [N-]=[N+]=NC(=O)c1[nH]c2ccccc2c1CNC(=O)Nc1ccccc1.
What is the InChIKey of 3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide?
The InChIKey is IFTRLJSGNPLLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c18-23-22-16(24)15-13(12-8-4-5-9-14(12)21-15)10-19-17(25)20-11-6-2-1-3-7-11/h1-9,21H,10H2,(H2,19,20,25).
What are the key properties of 3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide?
3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide has a molecular weight of 334.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide is sourced from PubChem (CID 134853632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).