3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium

C20H24N2O4P+ — CID 173270913

IUPAC3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium
SMILESCc1c(CN)c2cc(OCCCO[P+](=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C20H23N2O4P/c1-15-19(13-21)18-12-17(25-10-5-11-26-27(23)24)8-9-20(18)22(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14,21H2,1H3/p+1
InChIKeyLWYPEOTXXNZHEP-UHFFFAOYSA-O
MW387.40 g/mol
LogP3.89
Rot. Bonds9

About 3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium

3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium (PubChem CID 173270913) has the molecular formula C20H24N2O4P+ and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium
PubChem CID173270913
Molecular FormulaC20H24N2O4P+
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium
SMILESCc1c(CN)c2cc(OCCCO[P+](=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C20H23N2O4P/c1-15-19(13-21)18-12-17(25-10-5-11-26-27(23)24)8-9-20(18)22(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14,21H2,1H3/p+1
InChIKeyLWYPEOTXXNZHEP-UHFFFAOYSA-O
XLogP3.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
CID 10573508
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid
CID 22311809
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
1-benzyl-2-methyl-5-phenylmethoxyindole-3-carbaldehyde
CID 99991385
ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
2-(5-amino-1-benzyl-2-methylindol-3-yl)acetamide
CID 10732494
2-methyl-1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindole-3-carboxylic acid
CID 18373351
3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid
CID 10623151
3-[1-benzyl-2-ethyl-3-(2-oxopropyl)indol-5-yl]oxypropylphosphonic acid
CID 20667723

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium (CID 173270913) is 3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium is Cc1c(CN)c2cc(OCCCO[P+](=O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium?
The InChIKey is LWYPEOTXXNZHEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N2O4P/c1-15-19(13-21)18-12-17(25-10-5-11-26-27(23)24)8-9-20(18)22(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14,21H2,1H3/p+1.
What are the key properties of 3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium?
3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium has a molecular weight of 387.40 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 173270913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).