methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate

C17H23N3O2 — CID 155401663

IUPACmethyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C)c2cc(N3CCNC(C)CC3)ccc12
InChIInChI=1S/C17H23N3O2/c1-12-6-8-20(9-7-18-12)13-4-5-14-15(17(21)22-3)11-19(2)16(14)10-13/h4-5,10-12,18H,6-9H2,1-3H3
InChIKeyUICVFHHUKCZRSA-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.15
Rot. Bonds2

About methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate

methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate (PubChem CID 155401663) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate
PubChem CID155401663
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Namemethyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C)c2cc(N3CCNC(C)CC3)ccc12
InChIInChI=1S/C17H23N3O2/c1-12-6-8-20(9-7-18-12)13-4-5-14-15(17(21)22-3)11-19(2)16(14)10-13/h4-5,10-12,18H,6-9H2,1-3H3
InChIKeyUICVFHHUKCZRSA-UHFFFAOYSA-N
XLogP2.15
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(4-hydroxypiperidin-1-yl)-1-methylindole-3-carboxylate
CID 66906133
methyl 1-methyl-6-[(2R)-2-methylpiperazin-1-yl]indole-3-carboxylate
CID 155401504
methyl 6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-methylindole-3-carboxylate
CID 155401523
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
CID 118432216
methyl 2-bromo-4-[4-(dimethoxymethyl)piperidin-1-yl]benzoate
CID 162741686
methyl 2-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 45072853
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
2-methyl-4-(3-methylpiperazin-1-yl)benzamide
CID 81279360
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate?
The IUPAC name of methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate (CID 155401663) is methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate is COC(=O)c1cn(C)c2cc(N3CCNC(C)CC3)ccc12.
What is the InChIKey of methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate?
The InChIKey is UICVFHHUKCZRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-6-8-20(9-7-18-12)13-4-5-14-15(17(21)22-3)11-19(2)16(14)10-13/h4-5,10-12,18H,6-9H2,1-3H3.
What are the key properties of methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate?
methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-6-(5-methyl-1,4-diazepan-1-yl)indole-3-carboxylate is sourced from PubChem (CID 155401663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).