7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole

C15H19N3O2 — CID 96679886

IUPAC7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole
SMILESc1[nH]c2cc3c(cc2c1CN1CCCNCC1)OCO3
InChIInChI=1S/C15H19N3O2/c1-2-16-3-5-18(4-1)9-11-8-17-13-7-15-14(6-12(11)13)19-10-20-15/h6-8,16-17H,1-5,9-10H2
InChIKeyJIQQVKRDERPPIN-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.69
Rot. Bonds2

About 7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole

7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole (PubChem CID 96679886) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole.

Molecular Properties

Compound Name7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole
PubChem CID96679886
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole
SMILESc1[nH]c2cc3c(cc2c1CN1CCCNCC1)OCO3
InChIInChI=1S/C15H19N3O2/c1-2-16-3-5-18(4-1)9-11-8-17-13-7-15-14(6-12(11)13)19-10-20-15/h6-8,16-17H,1-5,9-10H2
InChIKeyJIQQVKRDERPPIN-UHFFFAOYSA-N
XLogP1.69
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole
CID 82497500
5-methyl-3-(piperazin-1-ylmethyl)-1H-indole
CID 82277559
3-(piperazin-1-ylmethyl)-1H-indol-5-ol
CID 117174988
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
6-chloro-5-methoxy-3-(piperazin-1-ylmethyl)-1H-indole
CID 98035174
7-chloro-3-(1,4-diazepan-1-ylmethyl)-1H-indole
CID 82501403
6-nitro-3-(piperazin-1-ylmethyl)-1H-indole
CID 118993451
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
CID 82091513
1-[(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117410722
3-(piperidin-1-ylmethyl)-1H-indol-6-ol
CID 84693698
1-(naphthalen-1-ylmethyl)-1,5-diazocane
CID 62369644
2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol
CID 170349898

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole?
The IUPAC name of 7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole (CID 96679886) is 7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole.
What is the SMILES notation for 7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole?
The canonical SMILES for 7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole is c1[nH]c2cc3c(cc2c1CN1CCCNCC1)OCO3.
What is the InChIKey of 7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole?
The InChIKey is JIQQVKRDERPPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-16-3-5-18(4-1)9-11-8-17-13-7-15-14(6-12(11)13)19-10-20-15/h6-8,16-17H,1-5,9-10H2.
What are the key properties of 7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole?
7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole has a molecular weight of 273.34 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-diazepan-1-ylmethyl)-5H-[1,3]dioxolo[4,5-f]indole is sourced from PubChem (CID 96679886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).