(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate

C27H23FN2O5 — CID 70009114

IUPAC(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate
SMILESCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2c3c(n(Cc4ccc(F)cc4)c12)CCCC3
InChIInChI=1S/C27H23FN2O5/c1-34-24-15-14-22(27(31)35-20-12-10-19(11-13-20)30(32)33)25-21-4-2-3-5-23(21)29(26(24)25)16-17-6-8-18(28)9-7-17/h6-15H,2-5,16H2,1H3
InChIKeyPJPKWKBHQWJVDT-UHFFFAOYSA-N
MW474.49 g/mol
LogP5.84
Rot. Bonds6

About (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate

(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate (PubChem CID 70009114) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate
PubChem CID70009114
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Name(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate
SMILESCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2c3c(n(Cc4ccc(F)cc4)c12)CCCC3
InChIInChI=1S/C27H23FN2O5/c1-34-24-15-14-22(27(31)35-20-12-10-19(11-13-20)30(32)33)25-21-4-2-3-5-23(21)29(26(24)25)16-17-6-8-18(28)9-7-17/h6-15H,2-5,16H2,1H3
InChIKeyPJPKWKBHQWJVDT-UHFFFAOYSA-N
XLogP5.84
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.84
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate
CID 69282263
2-O-ethyl 5-O-(4-nitrophenyl) 8-methoxy-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2,5-dicarboxylate
CID 11547025
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
N-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-nitroanilino)acetamide
CID 33173731
(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate
CID 8908156
(4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate
CID 68899411
1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
CID 101450310
2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid
CID 175092673
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate
CID 8001265
[4-(4-nitrophenoxy)carbonylphenyl] 4-methoxy-2-pentoxybenzoate
CID 170667713

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate?
The IUPAC name of (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate (CID 70009114) is (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate is COc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2c3c(n(Cc4ccc(F)cc4)c12)CCCC3.
What is the InChIKey of (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate?
The InChIKey is PJPKWKBHQWJVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-34-24-15-14-22(27(31)35-20-12-10-19(11-13-20)30(32)33)25-21-4-2-3-5-23(21)29(26(24)25)16-17-6-8-18(28)9-7-17/h6-15H,2-5,16H2,1H3.
What are the key properties of (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate?
(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate has a molecular weight of 474.49 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxy-5,6,7,8-tetrahydrocarbazole-4-carboxylate is sourced from PubChem (CID 70009114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).