N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide

C21H29F2N3O3 — CID 176862240

IUPACN-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide
SMILESCC(=O)NCCCCOc1ccc2[nH]cc(CCN3CC[C@H](OC(F)F)C3)c2c1
InChIInChI=1S/C21H29F2N3O3/c1-15(27)24-8-2-3-11-28-17-4-5-20-19(12-17)16(13-25-20)6-9-26-10-7-18(14-26)29-21(22)23/h4-5,12-13,18,21,25H,2-3,6-11,14H2,1H3,(H,24,27)/t18-/m0/s1
InChIKeyHUSGQXFCTXYERX-SFHVURJKSA-N
MW409.48 g/mol
LogP3.32
Rot. Bonds11

About N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide

N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide (PubChem CID 176862240) has the molecular formula C21H29F2N3O3 and a molecular weight of 409.48 g/mol. Its IUPAC name is N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide
PubChem CID176862240
Molecular FormulaC21H29F2N3O3
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC NameN-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide
SMILESCC(=O)NCCCCOc1ccc2[nH]cc(CCN3CC[C@H](OC(F)F)C3)c2c1
InChIInChI=1S/C21H29F2N3O3/c1-15(27)24-8-2-3-11-28-17-4-5-20-19(12-17)16(13-25-20)6-9-26-10-7-18(14-26)29-21(22)23/h4-5,12-13,18,21,25H,2-3,6-11,14H2,1H3,(H,24,27)/t18-/m0/s1
InChIKeyHUSGQXFCTXYERX-SFHVURJKSA-N
XLogP3.32
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
N-[2-[7-[4-[[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy]butoxy]naphthalen-1-yl]ethyl]acetamide
CID 46888491
methyl N-[4-[[3-[2-[2-(difluoromethoxy)ethyl-methylamino]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate
CID 176862175
3-[2-[(2R)-2-(difluoromethoxy)azetidin-1-yl]ethyl]-5-methoxy-1H-indole
CID 176862274
3-[2-[(2S)-2-(difluoromethoxy)azetidin-1-yl]ethyl]-5-methoxy-1H-indole
CID 176862202
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
N-[2-[5-(2-pyrazin-2-yloxyethoxy)-1H-indol-3-yl]ethyl]acetamide
CID 122684754
5-[5-(2-bromoethoxy)-1H-indol-3-yl]pentan-2-one
CID 148521037
15-(5-octoxy-1H-indol-3-yl)-N-[2-(5-octoxy-1H-indol-3-yl)ethyl]-12-oxopentadecanamide
CID 160629194
3-[2-[4-(difluoromethoxymethyl)azepan-1-yl]ethyl]-5-methoxy-1H-indole
CID 176862217
3-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-methylsulfanyl-1H-indole
CID 176862227
N-[2-[5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1H-indol-3-yl]ethyl]acetamide
CID 901727

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide?
The IUPAC name of N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide (CID 176862240) is N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide.
What is the SMILES notation for N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide?
The canonical SMILES for N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide is CC(=O)NCCCCOc1ccc2[nH]cc(CCN3CC[C@H](OC(F)F)C3)c2c1.
What is the InChIKey of N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide?
The InChIKey is HUSGQXFCTXYERX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29F2N3O3/c1-15(27)24-8-2-3-11-28-17-4-5-20-19(12-17)16(13-25-20)6-9-26-10-7-18(14-26)29-21(22)23/h4-5,12-13,18,21,25H,2-3,6-11,14H2,1H3,(H,24,27)/t18-/m0/s1.
What are the key properties of N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide?
N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide has a molecular weight of 409.48 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide is sourced from PubChem (CID 176862240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).