3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole

C15H21N3 — CID 82497500

IUPAC3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole
SMILESCc1ccc2[nH]cc(CN3CCCNCC3)c2c1
InChIInChI=1S/C15H21N3/c1-12-3-4-15-14(9-12)13(10-17-15)11-18-7-2-5-16-6-8-18/h3-4,9-10,16-17H,2,5-8,11H2,1H3
InChIKeyMWQHBTRLHQBOQC-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.27
Rot. Bonds2

About 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole

3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole (PubChem CID 82497500) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole
PubChem CID82497500
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole
SMILESCc1ccc2[nH]cc(CN3CCCNCC3)c2c1
InChIInChI=1S/C15H21N3/c1-12-3-4-15-14(9-12)13(10-17-15)11-18-7-2-5-16-6-8-18/h3-4,9-10,16-17H,2,5-8,11H2,1H3
InChIKeyMWQHBTRLHQBOQC-UHFFFAOYSA-N
XLogP2.27
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-3-(piperazin-1-ylmethyl)-1H-indole
CID 82277559
3-(piperazin-1-ylmethyl)-1H-indol-5-ol
CID 117174988
7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole
CID 96679886
5-methyl-3-(piperidin-4-ylmethyl)-1H-indole
CID 82494836
1-[(2-ethyl-5-methylphenyl)methyl]piperazine
CID 117311481
3-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]-5-methyl-1H-indole
CID 171676189
7-chloro-3-(1,4-diazepan-1-ylmethyl)-1H-indole
CID 82501403
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
6-chloro-5-methoxy-3-(piperazin-1-ylmethyl)-1H-indole
CID 98035174
3-(3-methoxyphenyl)-1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-3-ol
CID 91156516
7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935431
1-ethyl-5-methyl-3-(piperazin-1-ylmethyl)indole
CID 117185174

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole?
The IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole (CID 82497500) is 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole.
What is the SMILES notation for 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole?
The canonical SMILES for 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole is Cc1ccc2[nH]cc(CN3CCCNCC3)c2c1.
What is the InChIKey of 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole?
The InChIKey is MWQHBTRLHQBOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12-3-4-15-14(9-12)13(10-17-15)11-18-7-2-5-16-6-8-18/h3-4,9-10,16-17H,2,5-8,11H2,1H3.
What are the key properties of 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole?
3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole has a molecular weight of 243.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole is sourced from PubChem (CID 82497500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).