4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine

C29H31N6O3P — CID 6163027

IUPAC4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine
SMILESCN1/C(=C2/C=NN(c3ccccc3)P2(=Nc2ccccc2[N+](=O)[O-])N2CCOCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C29H31N6O3P/c1-29(2)23-13-7-9-15-25(23)32(3)28(29)27-21-30-34(22-11-5-4-6-12-22)39(27,33-17-19-38-20-18-33)31-24-14-8-10-16-26(24)35(36)37/h4-16,21H,17-20H2,1-3H3/b28-27-
InChIKeyGZUHOVYJXSMIMA-DQSJHHFOSA-N
MW542.58 g/mol
LogP6.73
Rot. Bonds4

About 4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine

4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine (PubChem CID 6163027) has the molecular formula C29H31N6O3P and a molecular weight of 542.58 g/mol. Its IUPAC name is 4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine.

Molecular Properties

Compound Name4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine
PubChem CID6163027
Molecular FormulaC29H31N6O3P
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine
SMILESCN1/C(=C2/C=NN(c3ccccc3)P2(=Nc2ccccc2[N+](=O)[O-])N2CCOCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C29H31N6O3P/c1-29(2)23-13-7-9-15-25(23)32(3)28(29)27-21-30-34(22-11-5-4-6-12-22)39(27,33-17-19-38-20-18-33)31-24-14-8-10-16-26(24)35(36)37/h4-16,21H,17-20H2,1-3H3/b28-27-
InChIKeyGZUHOVYJXSMIMA-DQSJHHFOSA-N
XLogP6.73
TPSA86.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 56.73
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 4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine?
The IUPAC name of 4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine (CID 6163027) is 4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine.
What is the SMILES notation for 4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine?
The canonical SMILES for 4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine is CN1/C(=C2/C=NN(c3ccccc3)P2(=Nc2ccccc2[N+](=O)[O-])N2CCOCC2)C(C)(C)c2ccccc21.
What is the InChIKey of 4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine?
The InChIKey is GZUHOVYJXSMIMA-DQSJHHFOSA-N. The full InChI is InChI=1S/C29H31N6O3P/c1-29(2)23-13-7-9-15-25(23)32(3)28(29)27-21-30-34(22-11-5-4-6-12-22)39(27,33-17-19-38-20-18-33)31-24-14-8-10-16-26(24)35(36)37/h4-16,21H,17-20H2,1-3H3/b28-27-.
What are the key properties of 4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine?
4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine has a molecular weight of 542.58 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-3-(2-nitrophenyl)imino-2-phenyl-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-yl]morpholine is sourced from PubChem (CID 6163027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).