2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole

C16H23N3 — CID 137454881

IUPAC2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole
SMILESC[C@H]1N(C)CCCCN1c1cc2ccccc2n1C
InChIInChI=1S/C16H23N3/c1-13-17(2)10-6-7-11-19(13)16-12-14-8-4-5-9-15(14)18(16)3/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3/t13-/m0/s1
InChIKeyUMNSQAPFHMLDAF-ZDUSSCGKSA-N
MW257.38 g/mol
LogP3.06
Rot. Bonds1

About 2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole

2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole (PubChem CID 137454881) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole.

Molecular Properties

Compound Name2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole
PubChem CID137454881
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole
SMILESC[C@H]1N(C)CCCCN1c1cc2ccccc2n1C
InChIInChI=1S/C16H23N3/c1-13-17(2)10-6-7-11-19(13)16-12-14-8-4-5-9-15(14)18(16)3/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3/t13-/m0/s1
InChIKeyUMNSQAPFHMLDAF-ZDUSSCGKSA-N
XLogP3.06
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-6,7-dimethyl-5-(1-methylindol-2-yl)-6H-benzo[d][1,3]benzodiazepine
CID 137454883
9,10-dimethyl-11-(1-methylindol-2-yl)-9,11-diazatricyclo[6.3.2.02,7]trideca-2,4,6-triene;7-methyl-6-(1-methylindol-2-yl)-1,6-diazabicyclo[3.2.2]nonane
CID 162296717
(1-methylindol-2-yl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone
CID 155873055
CID 175336040
CID 175336040
1-methyl-2-(1,3,4,5-tetramethyl-2-azabicyclo[2.2.2]octan-2-yl)indole
CID 162295453
2-methyl-1-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]indole
CID 92981302
2-ethynyl-1-methylindole
CID 12839097
formic acid;(1-methylindol-2-yl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone
CID 155873054
cyclobutyl-[3-(1-methylindol-2-yl)pyrrolidin-1-yl]methanone
CID 113088482
3-cyclooctyl-1-methylquinolin-2-one
CID 166438845
9-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indole
CID 15287247
1-(1-methylindol-2-yl)cyclobutan-1-ol
CID 102201161

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole?
The IUPAC name of 2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole (CID 137454881) is 2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole.
What is the SMILES notation for 2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole?
The canonical SMILES for 2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole is C[C@H]1N(C)CCCCN1c1cc2ccccc2n1C.
What is the InChIKey of 2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole?
The InChIKey is UMNSQAPFHMLDAF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3/c1-13-17(2)10-6-7-11-19(13)16-12-14-8-4-5-9-15(14)18(16)3/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole?
2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole has a molecular weight of 257.38 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,3-dimethyl-1,3-diazepan-1-yl]-1-methylindole is sourced from PubChem (CID 137454881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).