N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine

C29H31FN2 — CID 130179672

IUPACN-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine
SMILESC/C=C(\N=C(C)C)C1=Cc2c(CCC3=CCC(c4ccccc4F)=N3)cc(CC)cc2C1
InChIInChI=1S/C29H31FN2/c1-5-20-15-21(26-18-23(17-22(26)16-20)28(6-2)31-19(3)4)11-12-24-13-14-29(32-24)25-9-7-8-10-27(25)30/h6-10,13,15-16,18H,5,11-12,14,17H2,1-4H3/b28-6-
InChIKeyVMYIKANMOCSYDZ-IULVPYHESA-N
MW426.58 g/mol
LogP7.42
Rot. Bonds7

About N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine

N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine (PubChem CID 130179672) has the molecular formula C29H31FN2 and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine.

Molecular Properties

Compound NameN-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine
PubChem CID130179672
Molecular FormulaC29H31FN2
Molecular Weight426.58 g/mol
Exact Mass426.25
IUPAC NameN-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine
SMILESC/C=C(\N=C(C)C)C1=Cc2c(CCC3=CCC(c4ccccc4F)=N3)cc(CC)cc2C1
InChIInChI=1S/C29H31FN2/c1-5-20-15-21(26-18-23(17-22(26)16-20)28(6-2)31-19(3)4)11-12-24-13-14-29(32-24)25-9-7-8-10-27(25)30/h6-10,13,15-16,18H,5,11-12,14,17H2,1-4H3/b28-6-
InChIKeyVMYIKANMOCSYDZ-IULVPYHESA-N
XLogP7.42
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine?
The IUPAC name of N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine (CID 130179672) is N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine.
What is the SMILES notation for N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine?
The canonical SMILES for N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine is C/C=C(\N=C(C)C)C1=Cc2c(CCC3=CCC(c4ccccc4F)=N3)cc(CC)cc2C1.
What is the InChIKey of N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine?
The InChIKey is VMYIKANMOCSYDZ-IULVPYHESA-N. The full InChI is InChI=1S/C29H31FN2/c1-5-20-15-21(26-18-23(17-22(26)16-20)28(6-2)31-19(3)4)11-12-24-13-14-29(32-24)25-9-7-8-10-27(25)30/h6-10,13,15-16,18H,5,11-12,14,17H2,1-4H3/b28-6-.
What are the key properties of N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine?
N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine has a molecular weight of 426.58 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[6-ethyl-4-[2-[2-(2-fluorophenyl)-3H-pyrrol-5-yl]ethyl]-1H-inden-2-yl]prop-1-enyl]propan-2-imine is sourced from PubChem (CID 130179672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).