N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline

C21H26N3O5P — CID 92651230

IUPACN-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline
SMILESCCCOP(=O)(OCCC)[C@H](Nc1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H26N3O5P/c1-3-13-28-30(27,29-14-4-2)21(19-15-22-20-8-6-5-7-18(19)20)23-16-9-11-17(12-10-16)24(25)26/h5-12,15,21-23H,3-4,13-14H2,1-2H3/t21-/m0/s1
InChIKeySWKGUIJHMBXMIC-NRFANRHFSA-N
MW431.43 g/mol
LogP6.23
Rot. Bonds11

About N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline

N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline (PubChem CID 92651230) has the molecular formula C21H26N3O5P and a molecular weight of 431.43 g/mol. Its IUPAC name is N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline
PubChem CID92651230
Molecular FormulaC21H26N3O5P
Molecular Weight431.43 g/mol
Exact Mass431.16
IUPAC NameN-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline
SMILESCCCOP(=O)(OCCC)[C@H](Nc1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H26N3O5P/c1-3-13-28-30(27,29-14-4-2)21(19-15-22-20-8-6-5-7-18(19)20)23-16-9-11-17(12-10-16)24(25)26/h5-12,15,21-23H,3-4,13-14H2,1-2H3/t21-/m0/s1
InChIKeySWKGUIJHMBXMIC-NRFANRHFSA-N
XLogP6.23
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.43
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline
CID 7034048
N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 40783189
N-[(S)-dibutoxyphosphoryl(1H-indol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 7059877
N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate
CID 102343294
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline
CID 53492936

Frequently Asked Questions

What is the IUPAC name of N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline?
The IUPAC name of N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline (CID 92651230) is N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline is CCCOP(=O)(OCCC)[C@H](Nc1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline?
The InChIKey is SWKGUIJHMBXMIC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N3O5P/c1-3-13-28-30(27,29-14-4-2)21(19-15-22-20-8-6-5-7-18(19)20)23-16-9-11-17(12-10-16)24(25)26/h5-12,15,21-23H,3-4,13-14H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline?
N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline has a molecular weight of 431.43 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-dipropoxyphosphoryl(1H-indol-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 92651230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).