(2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine

C17H23FN4 — CID 134357243

IUPAC(2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine
SMILESCNCc1c[nH]c2cc(N/C(=C/C=C(/C)N)C(C)F)ccc12
InChIInChI=1S/C17H23FN4/c1-11(19)4-7-16(12(2)18)22-14-5-6-15-13(9-20-3)10-21-17(15)8-14/h4-8,10,12,20-22H,9,19H2,1-3H3/b11-4-,16-7+
InChIKeyRGKDJCZAJVIYND-KUWYMBJUSA-N
MW302.40 g/mol
LogP3.40
Rot. Bonds6

About (2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine

(2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine (PubChem CID 134357243) has the molecular formula C17H23FN4 and a molecular weight of 302.40 g/mol. Its IUPAC name is (2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine.

Molecular Properties

Compound Name(2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine
PubChem CID134357243
Molecular FormulaC17H23FN4
Molecular Weight302.40 g/mol
Exact Mass302.19
IUPAC Name(2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine
SMILESCNCc1c[nH]c2cc(N/C(=C/C=C(/C)N)C(C)F)ccc12
InChIInChI=1S/C17H23FN4/c1-11(19)4-7-16(12(2)18)22-14-5-6-15-13(9-20-3)10-21-17(15)8-14/h4-8,10,12,20-22H,9,19H2,1-3H3/b11-4-,16-7+
InChIKeyRGKDJCZAJVIYND-KUWYMBJUSA-N
XLogP3.40
TPSA65.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(methylaminomethyl)-N-(2,4,6-trifluorophenyl)-1H-indol-6-amine
CID 134357602
N-methyl-1-(6-methyl-1H-indol-3-yl)methanamine
CID 68579797
[3-(methylaminomethyl)-1H-indol-6-yl]methanamine
CID 117178238
N-methyl-2-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-indol-3-yl]acetamide
CID 155412401
N-(3-acetamidophenyl)-2-(6-fluoro-1H-indol-3-yl)acetamide
CID 110861296
3-[(propan-2-ylamino)methyl]-1H-indol-6-amine
CID 117178576
1-[6-[(2,3-difluoro-4-methylphenyl)methyl]-1H-indol-3-yl]-N-methylmethanamine
CID 134357248
N-[2-chloro-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1H-indol-6-amine
CID 134357306
1-[6-(3-chlorophenyl)-1H-indol-3-yl]-N-methylmethanamine
CID 134357369
N-(3-acetylphenyl)-2-(6-fluoro-1H-indol-3-yl)acetamide
CID 110861017
N-(4-bromo-3-methylphenyl)-2-(6-fluoro-1H-indol-3-yl)acetamide
CID 113209477
2-(1H-indol-3-ylmethylamino)-N-methylpropanamide
CID 61057745

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine?
The IUPAC name of (2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine (CID 134357243) is (2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine.
What is the SMILES notation for (2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine?
The canonical SMILES for (2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine is CNCc1c[nH]c2cc(N/C(=C/C=C(/C)N)C(C)F)ccc12.
What is the InChIKey of (2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine?
The InChIKey is RGKDJCZAJVIYND-KUWYMBJUSA-N. The full InChI is InChI=1S/C17H23FN4/c1-11(19)4-7-16(12(2)18)22-14-5-6-15-13(9-20-3)10-21-17(15)8-14/h4-8,10,12,20-22H,9,19H2,1-3H3/b11-4-,16-7+.
What are the key properties of (2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine?
(2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine has a molecular weight of 302.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6-fluoro-5-N-[3-(methylaminomethyl)-1H-indol-6-yl]hepta-2,4-diene-2,5-diamine is sourced from PubChem (CID 134357243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).