[[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid

C17H19N6O3P — CID 10623498

IUPAC[[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid
SMILESCn1c2ccccc2c2ccc(CC(NCP(=O)(O)O)c3nn[nH]n3)cc21
InChIInChI=1S/C17H19N6O3P/c1-23-15-5-3-2-4-12(15)13-7-6-11(9-16(13)23)8-14(17-19-21-22-20-17)18-10-27(24,25)26/h2-7,9,14,18H,8,10H2,1H3,(H2,24,25,26)(H,19,20,21,22)
InChIKeyCVLPLAHWGXBTKP-UHFFFAOYSA-N
MW386.35 g/mol
LogP1.85
Rot. Bonds6

About [[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid

[[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid (PubChem CID 10623498) has the molecular formula C17H19N6O3P and a molecular weight of 386.35 g/mol. Its IUPAC name is [[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid
PubChem CID10623498
Molecular FormulaC17H19N6O3P
Molecular Weight386.35 g/mol
Exact Mass386.13
IUPAC Name[[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid
SMILESCn1c2ccccc2c2ccc(CC(NCP(=O)(O)O)c3nn[nH]n3)cc21
InChIInChI=1S/C17H19N6O3P/c1-23-15-5-3-2-4-12(15)13-7-6-11(9-16(13)23)8-14(17-19-21-22-20-17)18-10-27(24,25)26/h2-7,9,14,18H,8,10H2,1H3,(H2,24,25,26)(H,19,20,21,22)
InChIKeyCVLPLAHWGXBTKP-UHFFFAOYSA-N
XLogP1.85
TPSA128.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid?
The IUPAC name of [[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid (CID 10623498) is [[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid.
What is the SMILES notation for [[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid?
The canonical SMILES for [[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid is Cn1c2ccccc2c2ccc(CC(NCP(=O)(O)O)c3nn[nH]n3)cc21.
What is the InChIKey of [[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid?
The InChIKey is CVLPLAHWGXBTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N6O3P/c1-23-15-5-3-2-4-12(15)13-7-6-11(9-16(13)23)8-14(17-19-21-22-20-17)18-10-27(24,25)26/h2-7,9,14,18H,8,10H2,1H3,(H2,24,25,26)(H,19,20,21,22).
What are the key properties of [[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid?
[[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid has a molecular weight of 386.35 g/mol, XLogP of 1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(9-methylcarbazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]amino]methylphosphonic acid is sourced from PubChem (CID 10623498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).