methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate

C20H29F2N3O4 — CID 176862175

IUPACmethyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate
SMILESCOC(=O)NCCCCOc1ccc2[nH]cc(CCN(C)CCOC(F)F)c2c1
InChIInChI=1S/C20H29F2N3O4/c1-25(10-12-29-19(21)22)9-7-15-14-24-18-6-5-16(13-17(15)18)28-11-4-3-8-23-20(26)27-2/h5-6,13-14,19,24H,3-4,7-12H2,1-2H3,(H,23,26)
InChIKeyMQTQODXTLIJKCT-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.40
Rot. Bonds13

About methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate

methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate (PubChem CID 176862175) has the molecular formula C20H29F2N3O4 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate
PubChem CID176862175
Molecular FormulaC20H29F2N3O4
Molecular Weight413.47 g/mol
Exact Mass413.21
IUPAC Namemethyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate
SMILESCOC(=O)NCCCCOc1ccc2[nH]cc(CCN(C)CCOC(F)F)c2c1
InChIInChI=1S/C20H29F2N3O4/c1-25(10-12-29-19(21)22)9-7-15-14-24-18-6-5-16(13-17(15)18)28-11-4-3-8-23-20(26)27-2/h5-6,13-14,19,24H,3-4,7-12H2,1-2H3,(H,23,26)
InChIKeyMQTQODXTLIJKCT-UHFFFAOYSA-N
XLogP3.40
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate
CID 176862287
4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid
CID 177224791
N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide
CID 176862240
methyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 110731487
N-deuterio-N-[2-(difluoromethoxy)ethyl]-2-(5-methoxy-1H-indol-3-yl)ethanamine
CID 176862230
15-(5-octoxy-1H-indol-3-yl)-N-[2-(5-octoxy-1H-indol-3-yl)ethyl]-12-oxopentadecanamide
CID 160629194
N-[2-[7-[4-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
CID 46888491
N-methyl-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]propan-1-amine
CID 177026311
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
N-[6-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]oxy]hexyl]methanesulfonamide
CID 70100959
tert-butyl N-[2-(5-prop-2-enoxy-1H-indol-3-yl)ethyl]carbamate
CID 57379273
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylacetamide
CID 22367215

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate?
The IUPAC name of methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate (CID 176862175) is methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate.
What is the SMILES notation for methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate?
The canonical SMILES for methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate is COC(=O)NCCCCOc1ccc2[nH]cc(CCN(C)CCOC(F)F)c2c1.
What is the InChIKey of methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate?
The InChIKey is MQTQODXTLIJKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O4/c1-25(10-12-29-19(21)22)9-7-15-14-24-18-6-5-16(13-17(15)18)28-11-4-3-8-23-20(26)27-2/h5-6,13-14,19,24H,3-4,7-12H2,1-2H3,(H,23,26).
What are the key properties of methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate?
methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate has a molecular weight of 413.47 g/mol, XLogP of 3.40, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate is sourced from PubChem (CID 176862175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).