3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

C26H35N6O3P — CID 4593007

IUPAC3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
SMILESCCOc1ccc(N=P2(N(CC)CC)C(=C3N(C)c4ccccc4C3(C)C)C=NN2C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H35N6O3P/c1-8-31(9-2)36(28-21-16-15-19(35-10-3)17-23(21)32(33)34)24(18-27-30(36)7)25-26(4,5)20-13-11-12-14-22(20)29(25)6/h11-18H,8-10H2,1-7H3
InChIKeyWSYLXTKGAQJFAR-UHFFFAOYSA-N
MW510.58 g/mol
LogP6.57
Rot. Bonds7

About 3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (PubChem CID 4593007) has the molecular formula C26H35N6O3P and a molecular weight of 510.58 g/mol. Its IUPAC name is 3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.

Molecular Properties

Compound Name3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
PubChem CID4593007
Molecular FormulaC26H35N6O3P
Molecular Weight510.58 g/mol
Exact Mass510.25
IUPAC Name3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
SMILESCCOc1ccc(N=P2(N(CC)CC)C(=C3N(C)c4ccccc4C3(C)C)C=NN2C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H35N6O3P/c1-8-31(9-2)36(28-21-16-15-19(35-10-3)17-23(21)32(33)34)24(18-27-30(36)7)25-26(4,5)20-13-11-12-14-22(20)29(25)6/h11-18H,8-10H2,1-7H3
InChIKeyWSYLXTKGAQJFAR-UHFFFAOYSA-N
XLogP6.57
TPSA86.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The IUPAC name of 3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (CID 4593007) is 3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.
What is the SMILES notation for 3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The canonical SMILES for 3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is CCOc1ccc(N=P2(N(CC)CC)C(=C3N(C)c4ccccc4C3(C)C)C=NN2C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
The InChIKey is WSYLXTKGAQJFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N6O3P/c1-8-31(9-2)36(28-21-16-15-19(35-10-3)17-23(21)32(33)34)24(18-27-30(36)7)25-26(4,5)20-13-11-12-14-22(20)29(25)6/h11-18H,8-10H2,1-7H3.
What are the key properties of 3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?
3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine has a molecular weight of 510.58 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2-nitrophenyl)imino-N,N-diethyl-2-methyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is sourced from PubChem (CID 4593007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).