N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine

C28H30FN3 — CID 122391424

IUPACN,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine
SMILESFc1ccc2c(c1)C1=C(c3ccccc3)/C(=N/C3CCCCC3)N(C3CCCCC3)C1=N2
InChIInChI=1S/C28H30FN3/c29-20-16-17-24-23(18-20)26-25(19-10-4-1-5-11-19)27(30-21-12-6-2-7-13-21)32(28(26)31-24)22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22H,2-3,6-9,12-15H2/b30-27-
InChIKeyNZIBFHBFHFSDPT-IKPAITLHSA-N
MW427.57 g/mol
LogP7.16
Rot. Bonds3

About N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine

N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine (PubChem CID 122391424) has the molecular formula C28H30FN3 and a molecular weight of 427.57 g/mol. Its IUPAC name is N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine.

Molecular Properties

Compound NameN,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine
PubChem CID122391424
Molecular FormulaC28H30FN3
Molecular Weight427.57 g/mol
Exact Mass427.24
IUPAC NameN,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine
SMILESFc1ccc2c(c1)C1=C(c3ccccc3)/C(=N/C3CCCCC3)N(C3CCCCC3)C1=N2
InChIInChI=1S/C28H30FN3/c29-20-16-17-24-23(18-20)26-25(19-10-4-1-5-11-19)27(30-21-12-6-2-7-13-21)32(28(26)31-24)22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22H,2-3,6-9,12-15H2/b30-27-
InChIKeyNZIBFHBFHFSDPT-IKPAITLHSA-N
XLogP7.16
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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3-[1-(2-Fluoro-phenyl)-meth-(E)-ylidene]-1,2,3,9-tetrahydro-pyrrolo[2,1-b]quinazoline
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3-[1-(2-Trifluoromethyl-phenyl)-meth-(E)-ylidene]-1,2,3,9-tetrahydro-pyrrolo[2,1-b]quinazoline
CID 44391296
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CID 44391317
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CID 53318876
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4-(2-Fluorophenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine
CID 12909694
2-Ethyl-4-(4-fluorophenyl)-3-methyl-4,5-dihydro-1,3-benzodiazepine
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Frequently Asked Questions

What is the IUPAC name of N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine?
The IUPAC name of N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine (CID 122391424) is N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine.
What is the SMILES notation for N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine?
The canonical SMILES for N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine is Fc1ccc2c(c1)C1=C(c3ccccc3)/C(=N/C3CCCCC3)N(C3CCCCC3)C1=N2.
What is the InChIKey of N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine?
The InChIKey is NZIBFHBFHFSDPT-IKPAITLHSA-N. The full InChI is InChI=1S/C28H30FN3/c29-20-16-17-24-23(18-20)26-25(19-10-4-1-5-11-19)27(30-21-12-6-2-7-13-21)32(28(26)31-24)22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22H,2-3,6-9,12-15H2/b30-27-.
What are the key properties of N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine?
N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine has a molecular weight of 427.57 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dicyclohexyl-7-fluoro-1-phenylpyrrolo[2,3-b]indol-2-imine is sourced from PubChem (CID 122391424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).