(4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate

C27H21FN4O4 — CID 57431674

IUPAC(4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
SMILESN#Cc1ccc2c(c1)c1c(n2Cc2cccc(F)c2)CCC(NC(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C27H21FN4O4/c28-19-3-1-2-18(12-19)16-31-25-10-4-17(15-29)13-23(25)24-14-20(5-11-26(24)31)30-27(33)36-22-8-6-21(7-9-22)32(34)35/h1-4,6-10,12-13,20H,5,11,14,16H2,(H,30,33)
InChIKeyAIPBZLAIJDHDCB-UHFFFAOYSA-N
MW484.49 g/mol
LogP5.25
Rot. Bonds5

About (4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate

(4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate (PubChem CID 57431674) has the molecular formula C27H21FN4O4 and a molecular weight of 484.49 g/mol. Its IUPAC name is (4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
PubChem CID57431674
Molecular FormulaC27H21FN4O4
Molecular Weight484.49 g/mol
Exact Mass484.15
IUPAC Name(4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate
SMILESN#Cc1ccc2c(c1)c1c(n2Cc2cccc(F)c2)CCC(NC(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C27H21FN4O4/c28-19-3-1-2-18(12-19)16-31-25-10-4-17(15-29)13-23(25)24-14-20(5-11-26(24)31)30-27(33)36-22-8-6-21(7-9-22)32(34)35/h1-4,6-10,12-13,20H,5,11,14,16H2,(H,30,33)
InChIKeyAIPBZLAIJDHDCB-UHFFFAOYSA-N
XLogP5.25
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate (CID 57431674) is (4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate is N#Cc1ccc2c(c1)c1c(n2Cc2cccc(F)c2)CCC(NC(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate?
The InChIKey is AIPBZLAIJDHDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O4/c28-19-3-1-2-18(12-19)16-31-25-10-4-17(15-29)13-23(25)24-14-20(5-11-26(24)31)30-27(33)36-22-8-6-21(7-9-22)32(34)35/h1-4,6-10,12-13,20H,5,11,14,16H2,(H,30,33).
What are the key properties of (4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate?
(4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate has a molecular weight of 484.49 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[6-cyano-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]carbamate is sourced from PubChem (CID 57431674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).