6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine

C29H26N6 — CID 158258339

IUPAC6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine
SMILESCn1ccc2ccc(CN)cc21.[C-]#[N+]c1ccc2cc[nH]c2c1.[C-]#[N+]c1ccc2ccn(C)c2c1
InChIInChI=1S/C10H8N2.C10H12N2.C9H6N2/c1-11-9-4-3-8-5-6-12(2)10(8)7-9;1-12-5-4-9-3-2-8(7-11)6-10(9)12;1-10-8-3-2-7-4-5-11-9(7)6-8/h3-7H,2H3;2-6H,7,11H2,1H3;2-6,11H
InChIKeyGHOFMOFKHHDMEH-UHFFFAOYSA-N
MW458.57 g/mol
LogP7.08
Rot. Bonds1

About 6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine

6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine (PubChem CID 158258339) has the molecular formula C29H26N6 and a molecular weight of 458.57 g/mol. Its IUPAC name is 6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine.

Molecular Properties

Compound Name6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine
PubChem CID158258339
Molecular FormulaC29H26N6
Molecular Weight458.57 g/mol
Exact Mass458.22
IUPAC Name6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine
SMILESCn1ccc2ccc(CN)cc21.[C-]#[N+]c1ccc2cc[nH]c2c1.[C-]#[N+]c1ccc2ccn(C)c2c1
InChIInChI=1S/C10H8N2.C10H12N2.C9H6N2/c1-11-9-4-3-8-5-6-12(2)10(8)7-9;1-12-5-4-9-3-2-8(7-11)6-10(9)12;1-10-8-3-2-7-4-5-11-9(7)6-8/h3-7H,2H3;2-6H,7,11H2,1H3;2-6,11H
InChIKeyGHOFMOFKHHDMEH-UHFFFAOYSA-N
XLogP7.08
TPSA60.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methylidyne-(1-methylindol-6-yl)azanium
CID 56924394
2-(1-methylindol-6-yl)acetic acid
CID 77230193
(1-methylindol-6-yl)methanesulfinate
CID 174865358
1-methyl-6-(methylperoxymethyl)indole
CID 20642442
5-isocyano-1-methyl-2-(trifluoromethyl)indole;5-isocyano-2-(trifluoromethyl)-1H-indole;methane;[1-methyl-2-(trifluoromethyl)indol-5-yl]methanamine;triiodovanadium
CID 159248378
N'-ethyl-N'-(1H-indol-6-ylmethyl)ethane-1,2-diamine
CID 103102150
N-methyl-1-(1-methylindol-6-yl)propan-2-amine
CID 115106675
3-[6-(aminomethyl)indol-1-yl]propan-1-ol
CID 102916381
4-methyl-1H-pyrrolo[3,2-b]pyrrole
CID 90985213
6-(bromomethyl)-1H-indole
CID 22062878
[1-[2-(2-methylimidazol-1-yl)ethyl]indol-6-yl]methanamine
CID 102916378
1-methyl-6-(2-piperazin-1-ylethoxy)indole
CID 155176364

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine?
The IUPAC name of 6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine (CID 158258339) is 6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine.
What is the SMILES notation for 6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine?
The canonical SMILES for 6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine is Cn1ccc2ccc(CN)cc21.[C-]#[N+]c1ccc2cc[nH]c2c1.[C-]#[N+]c1ccc2ccn(C)c2c1.
What is the InChIKey of 6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine?
The InChIKey is GHOFMOFKHHDMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C10H12N2.C9H6N2/c1-11-9-4-3-8-5-6-12(2)10(8)7-9;1-12-5-4-9-3-2-8(7-11)6-10(9)12;1-10-8-3-2-7-4-5-11-9(7)6-8/h3-7H,2H3;2-6H,7,11H2,1H3;2-6,11H.
What are the key properties of 6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine?
6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine has a molecular weight of 458.57 g/mol, XLogP of 7.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1H-indole;6-isocyano-1-methylindole;(1-methylindol-6-yl)methanamine is sourced from PubChem (CID 158258339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).