3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole

C16H22FN3 — CID 98033914

IUPAC3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole
SMILESCc1c(CN2CCCNCC2)c2cc(F)ccc2n1C
InChIInChI=1S/C16H22FN3/c1-12-15(11-20-8-3-6-18-7-9-20)14-10-13(17)4-5-16(14)19(12)2/h4-5,10,18H,3,6-9,11H2,1-2H3
InChIKeyDGHPNQPLUCWQPV-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.42
Rot. Bonds2

About 3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole

3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole (PubChem CID 98033914) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole
PubChem CID98033914
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole
SMILESCc1c(CN2CCCNCC2)c2cc(F)ccc2n1C
InChIInChI=1S/C16H22FN3/c1-12-15(11-20-8-3-6-18-7-9-20)14-10-13(17)4-5-16(14)19(12)2/h4-5,10,18H,3,6-9,11H2,1-2H3
InChIKeyDGHPNQPLUCWQPV-UHFFFAOYSA-N
XLogP2.42
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-[(5-fluoro-1,2-dimethylindol-3-yl)methyl]-1,2-dimethylindole
CID 138981272
5-fluoro-1-methyl-2-(piperazin-1-ylmethyl)indole
CID 117176642
5-fluoro-1,2-dimethyl-3-(pyrrolidin-3-ylmethyl)indole
CID 84632364
2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride
CID 119907069
1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 22975139
ethane;1-[(5-fluoro-2-methylphenyl)methyl]piperazine
CID 142195714
1,2-dimethyl-3-(3-piperazin-1-ylpropyl)indole
CID 95426562
N-[2-(5-fluoro-1,2-dimethylindol-3-yl)ethyl]cyclopropanamine
CID 82498244
5-fluoro-1-methyl-2-(pyrrolidin-1-ylmethyl)indole
CID 117176614
1-[(2,3-dichloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 120834339
1-(3,6-difluorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol
CID 142425581
5-fluoro-2-(piperazin-1-ylmethyl)-1-propan-2-ylindole
CID 117177164

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole?
The IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole (CID 98033914) is 3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole.
What is the SMILES notation for 3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole?
The canonical SMILES for 3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole is Cc1c(CN2CCCNCC2)c2cc(F)ccc2n1C.
What is the InChIKey of 3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole?
The InChIKey is DGHPNQPLUCWQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-12-15(11-20-8-3-6-18-7-9-20)14-10-13(17)4-5-16(14)19(12)2/h4-5,10,18H,3,6-9,11H2,1-2H3.
What are the key properties of 3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole?
3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole has a molecular weight of 275.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole is sourced from PubChem (CID 98033914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).