N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine

C29H34FN3O — CID 144813118

IUPACN-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine
SMILESC=C(NC1CCOCC1)c1cn(Cc2ccc(C(=C/C)/C=N/C)cc2)c2c(CC)ccc(F)c12
InChIInChI=1S/C29H34FN3O/c1-5-22-11-12-27(30)28-26(20(3)32-25-13-15-34-16-14-25)19-33(29(22)28)18-21-7-9-24(10-8-21)23(6-2)17-31-4/h6-12,17,19,25,32H,3,5,13-16,18H2,1-2,4H3/b23-6+,31-17+
InChIKeyVJODUGRWVJDFFM-QBGKPIROSA-N
MW459.61 g/mol
LogP6.23
Rot. Bonds8

About N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine

N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine (PubChem CID 144813118) has the molecular formula C29H34FN3O and a molecular weight of 459.61 g/mol. Its IUPAC name is N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine.

Molecular Properties

Compound NameN-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine
PubChem CID144813118
Molecular FormulaC29H34FN3O
Molecular Weight459.61 g/mol
Exact Mass459.27
IUPAC NameN-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine
SMILESC=C(NC1CCOCC1)c1cn(Cc2ccc(C(=C/C)/C=N/C)cc2)c2c(CC)ccc(F)c12
InChIInChI=1S/C29H34FN3O/c1-5-22-11-12-27(30)28-26(20(3)32-25-13-15-34-16-14-25)19-33(29(22)28)18-21-7-9-24(10-8-21)23(6-2)17-31-4/h6-12,17,19,25,32H,3,5,13-16,18H2,1-2,4H3/b23-6+,31-17+
InChIKeyVJODUGRWVJDFFM-QBGKPIROSA-N
XLogP6.23
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-carbamoylphenyl)methyl]-4-fluoro-N-(oxan-4-yl)indole-3-carboxamide
CID 123766771
acetamide;4,7-difluoro-1-[(1-methylindazol-5-yl)methyl]-N-(oxan-4-yl)indole-3-carboxamide
CID 159791566
4-fluoro-N-(oxan-4-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]indole-3-carboxamide
CID 144813109
N-cycloheptyl-4-fluoro-1-[(4-propanoylphenyl)methyl]indole-3-carboxamide
CID 159266559
4-fluoro-1-[[4-(methylcarbamoyl)phenyl]methyl]-N-(oxan-4-yl)indole-3-carboxamide;1H-indole-3-carboxamide
CID 158014533
N-cycloheptyl-4-fluoro-1-[[4-(methylcarbamoyl)phenyl]methyl]indole-3-carboxamide
CID 121482780
2-[(4-chlorophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099718
1-benzyl-N-cyclohexyl-4-fluoroindole-3-carboxamide
CID 123211573
2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
CID 170456680
(E)-2-(3,6-difluoro-2-methylphenyl)-N-(oxan-4-yl)but-2-enamide;4-(4-ethylphenyl)-1-methylpyrazole
CID 144813172
1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143941862
4,7-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]indole-3-carboxamide
CID 122413548

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine?
The IUPAC name of N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine (CID 144813118) is N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine.
What is the SMILES notation for N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine?
The canonical SMILES for N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine is C=C(NC1CCOCC1)c1cn(Cc2ccc(C(=C/C)/C=N/C)cc2)c2c(CC)ccc(F)c12.
What is the InChIKey of N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine?
The InChIKey is VJODUGRWVJDFFM-QBGKPIROSA-N. The full InChI is InChI=1S/C29H34FN3O/c1-5-22-11-12-27(30)28-26(20(3)32-25-13-15-34-16-14-25)19-33(29(22)28)18-21-7-9-24(10-8-21)23(6-2)17-31-4/h6-12,17,19,25,32H,3,5,13-16,18H2,1-2,4H3/b23-6+,31-17+.
What are the key properties of N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine?
N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine has a molecular weight of 459.61 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-ethyl-4-fluoro-1-[[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]methyl]indol-3-yl]ethenyl]oxan-4-amine is sourced from PubChem (CID 144813118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).