3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine

C28H31FN4 — CID 142624971

IUPAC3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine
SMILES[H]/N=C/c1c(N)ccc2c1c(F)c(-c1ccccc1C)n2Cc1ccc(CCNCCC)cc1
InChIInChI=1S/C28H31FN4/c1-3-15-32-16-14-20-8-10-21(11-9-20)18-33-25-13-12-24(31)23(17-30)26(25)27(29)28(33)22-7-5-4-6-19(22)2/h4-13,17,30,32H,3,14-16,18,31H2,1-2H3/b30-17+
InChIKeyZDELFANDJBDRHY-OCSSWDANSA-N
MW442.58 g/mol
LogP5.93
Rot. Bonds9

About 3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine

3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine (PubChem CID 142624971) has the molecular formula C28H31FN4 and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine.

Molecular Properties

Compound Name3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine
PubChem CID142624971
Molecular FormulaC28H31FN4
Molecular Weight442.58 g/mol
Exact Mass442.25
IUPAC Name3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine
SMILES[H]/N=C/c1c(N)ccc2c1c(F)c(-c1ccccc1C)n2Cc1ccc(CCNCCC)cc1
InChIInChI=1S/C28H31FN4/c1-3-15-32-16-14-20-8-10-21(11-9-20)18-33-25-13-12-24(31)23(17-30)26(25)27(29)28(33)22-7-5-4-6-19(22)2/h4-13,17,30,32H,3,14-16,18,31H2,1-2H3/b30-17+
InChIKeyZDELFANDJBDRHY-OCSSWDANSA-N
XLogP5.93
TPSA66.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(-)-Agroclavine
CID 73484
Rimcazole
CID 53389
3-Amino-9-ethylcarbazole
CID 8588
LE-300
CID 4350931
6,8-Dimethyl-8,9-didehydroergoline
CID 287403
1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine
CID 4722579
9H-Carbazol-3-amine, 9-ethyl-, hydrochloride (1:1)
CID 62130
3-Acetamido-9-ethylcarbazole
CID 249414
3-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 6618861
1-Cyclohexyl-N-((1-(4-methylphenyl)-1H-indol-3-YL)methyl)methanamine
CID 16122612
Carbazole, 1,4,9-trimethyl-
CID 146420
Lysergene
CID 12312578

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine?
The IUPAC name of 3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine (CID 142624971) is 3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine.
What is the SMILES notation for 3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine?
The canonical SMILES for 3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine is [H]/N=C/c1c(N)ccc2c1c(F)c(-c1ccccc1C)n2Cc1ccc(CCNCCC)cc1.
What is the InChIKey of 3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine?
The InChIKey is ZDELFANDJBDRHY-OCSSWDANSA-N. The full InChI is InChI=1S/C28H31FN4/c1-3-15-32-16-14-20-8-10-21(11-9-20)18-33-25-13-12-24(31)23(17-30)26(25)27(29)28(33)22-7-5-4-6-19(22)2/h4-13,17,30,32H,3,14-16,18,31H2,1-2H3/b30-17+.
What are the key properties of 3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine?
3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine has a molecular weight of 442.58 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methanimidoyl-2-(2-methylphenyl)-1-[[4-[2-(propylamino)ethyl]phenyl]methyl]indol-5-amine is sourced from PubChem (CID 142624971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).