1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid

C14H21N2O2P — CID 150425759

IUPAC1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid
SMILESCCC(CC)NP(=O)(O)Cc1cc2ccccc2[nH]1
InChIInChI=1S/C14H21N2O2P/c1-3-12(4-2)16-19(17,18)10-13-9-11-7-5-6-8-14(11)15-13/h5-9,12,15H,3-4,10H2,1-2H3,(H2,16,17,18)
InChIKeyHISHYVVDRFVWQN-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.63
Rot. Bonds6

About 1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid

1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid (PubChem CID 150425759) has the molecular formula C14H21N2O2P and a molecular weight of 280.31 g/mol. Its IUPAC name is 1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid.

Molecular Properties

Compound Name1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid
PubChem CID150425759
Molecular FormulaC14H21N2O2P
Molecular Weight280.31 g/mol
Exact Mass280.13
IUPAC Name1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid
SMILESCCC(CC)NP(=O)(O)Cc1cc2ccccc2[nH]1
InChIInChI=1S/C14H21N2O2P/c1-3-12(4-2)16-19(17,18)10-13-9-11-7-5-6-8-14(11)15-13/h5-9,12,15H,3-4,10H2,1-2H3,(H2,16,17,18)
InChIKeyHISHYVVDRFVWQN-UHFFFAOYSA-N
XLogP3.63
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate
CID 124625235
1-(1H-indol-2-yl)butan-2-amine
CID 54026892
N-(1H-indol-2-ylmethyl)acetamide
CID 66552376
ethanol;2-(1H-indol-2-yl)acetic acid
CID 157082351
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
(2S)-1-(1H-indol-2-yl)butan-2-ol;(2R)-3-(1H-indol-2-yl)propane-1,2-diol
CID 159659832
N-(1H-indol-2-ylmethyl)-2-methylbutan-1-amine
CID 115763447
2-amino-N-[3-(1H-indol-2-yl)propyl]butanamide
CID 67236347
methyl 3-(1H-indole-2-carbonylamino)pentanoate
CID 112533189
N-hex-5-yn-3-yl-1H-indole-2-carboxamide
CID 115647369
N-(1H-indol-2-ylmethyl)-N-propan-2-ylpropan-2-amine
CID 102184526
2-(1H-indol-2-ylmethyl)-1-propylguanidine
CID 111087878

Frequently Asked Questions

What is the IUPAC name of 1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid?
The IUPAC name of 1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid (CID 150425759) is 1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid.
What is the SMILES notation for 1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid?
The canonical SMILES for 1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid is CCC(CC)NP(=O)(O)Cc1cc2ccccc2[nH]1.
What is the InChIKey of 1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid?
The InChIKey is HISHYVVDRFVWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O2P/c1-3-12(4-2)16-19(17,18)10-13-9-11-7-5-6-8-14(11)15-13/h5-9,12,15H,3-4,10H2,1-2H3,(H2,16,17,18).
What are the key properties of 1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid?
1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid has a molecular weight of 280.31 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-2-ylmethyl-N-pentan-3-ylphosphonamidic acid is sourced from PubChem (CID 150425759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).