3-(1H-indol-3-ylmethyl)-1-methylindole

C36H32N4 — CID 139192846

IUPAC3-(1H-indol-3-ylmethyl)-1-methylindole
SMILESCn1cc(Cc2c[nH]c3ccccc23)c2ccccc21.Cn1cc(Cc2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/2C18H16N2/c2*1-20-12-14(16-7-3-5-9-18(16)20)10-13-11-19-17-8-4-2-6-15(13)17/h2*2-9,11-12,19H,10H2,1H3
InChIKeyUIXFWFJFHKVOCF-UHFFFAOYSA-N
MW520.68 g/mol
LogP8.50
Rot. Bonds4

About 3-(1H-indol-3-ylmethyl)-1-methylindole

3-(1H-indol-3-ylmethyl)-1-methylindole (PubChem CID 139192846) has the molecular formula C36H32N4 and a molecular weight of 520.68 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-methylindole.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-1-methylindole
PubChem CID139192846
Molecular FormulaC36H32N4
Molecular Weight520.68 g/mol
Exact Mass520.26
IUPAC Name3-(1H-indol-3-ylmethyl)-1-methylindole
SMILESCn1cc(Cc2c[nH]c3ccccc23)c2ccccc21.Cn1cc(Cc2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/2C18H16N2/c2*1-20-12-14(16-7-3-5-9-18(16)20)10-13-11-19-17-8-4-2-6-15(13)17/h2*2-9,11-12,19H,10H2,1H3
InChIKeyUIXFWFJFHKVOCF-UHFFFAOYSA-N
XLogP8.50
TPSA41.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-Dimethyltryptamine
CID 6089
3,3'-Diindolylmethane
CID 3071
N,N-Diethyltryptamine
CID 6090
N,N-Dipropyltryptamine
CID 6091
N,N-Dimethylhomotryptamine
CID 52549
N-[2-(1H-indol-3-yl)ethyl]acridin-9-amine
CID 2946841
meso-Tetrakis(2-N-methylpyridyl)porphine
CID 135398505
2-(1H-indol-3-yl)-2-phenylethan-1-amine
CID 609935
2-[2,2-bis(1H-indol-3-yl)ethyl]aniline
CID 236191
5-(3-Benzylpyrrolidin-3-YL)-1H-indole (structural mix)
CID 44230732
5-(3-benzylpyrrolidin-3-yl)-1-methyl-1H-indole
CID 44230733
3-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 6618861

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-methylindole?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-1-methylindole (CID 139192846) is 3-(1H-indol-3-ylmethyl)-1-methylindole.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-1-methylindole?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-1-methylindole is Cn1cc(Cc2c[nH]c3ccccc23)c2ccccc21.Cn1cc(Cc2c[nH]c3ccccc23)c2ccccc21.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-1-methylindole?
The InChIKey is UIXFWFJFHKVOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16N2/c2*1-20-12-14(16-7-3-5-9-18(16)20)10-13-11-19-17-8-4-2-6-15(13)17/h2*2-9,11-12,19H,10H2,1H3.
What are the key properties of 3-(1H-indol-3-ylmethyl)-1-methylindole?
3-(1H-indol-3-ylmethyl)-1-methylindole has a molecular weight of 520.68 g/mol, XLogP of 8.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-1-methylindole is sourced from PubChem (CID 139192846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).