N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline

C20H25N2O4P — CID 7034048

IUPACN-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline
SMILESCCOP(=O)(OCC)[C@@H](Nc1ccc(OC)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H25N2O4P/c1-4-25-27(23,26-5-2)20(22-15-10-12-16(24-3)13-11-15)18-14-21-19-9-7-6-8-17(18)19/h6-14,20-22H,4-5H2,1-3H3/t20-/m1/s1
InChIKeyNHSKYJVZNZSOEY-HXUWFJFHSA-N
MW388.40 g/mol
LogP5.55
Rot. Bonds9

About N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline

N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline (PubChem CID 7034048) has the molecular formula C20H25N2O4P and a molecular weight of 388.40 g/mol. Its IUPAC name is N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline
PubChem CID7034048
Molecular FormulaC20H25N2O4P
Molecular Weight388.40 g/mol
Exact Mass388.16
IUPAC NameN-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline
SMILESCCOP(=O)(OCC)[C@@H](Nc1ccc(OC)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H25N2O4P/c1-4-25-27(23,26-5-2)20(22-15-10-12-16(24-3)13-11-15)18-14-21-19-9-7-6-8-17(18)19/h6-14,20-22H,4-5H2,1-3H3/t20-/m1/s1
InChIKeyNHSKYJVZNZSOEY-HXUWFJFHSA-N
XLogP5.55
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.40
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline
CID 92651230
N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 7059877
N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
N-ethyl-N-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 35344394
N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline
CID 57397637
5-[dimethoxyphosphoryl-(4-methoxyanilino)methyl]-1H-pyrimidine-2,4-dione
CID 46894687
diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102108904
diethyl 2-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102476923
N-(1H-indol-3-ylmethylideneamino)-2-(4-methoxyanilino)butanamide
CID 4167340
(2R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(4-methoxyanilino)butanamide
CID 136887190

Frequently Asked Questions

What is the IUPAC name of N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline (CID 7034048) is N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline is CCOP(=O)(OCC)[C@@H](Nc1ccc(OC)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline?
The InChIKey is NHSKYJVZNZSOEY-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25N2O4P/c1-4-25-27(23,26-5-2)20(22-15-10-12-16(24-3)13-11-15)18-14-21-19-9-7-6-8-17(18)19/h6-14,20-22H,4-5H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline?
N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline has a molecular weight of 388.40 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 7034048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).