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

C21H29F2N3O4 — CID 176862287

IUPACmethyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate
SMILESCOC(=O)NCCCCOc1ccc2[nH]cc(CCN3CC[C@H](OC(F)F)C3)c2c1
InChIInChI=1S/C21H29F2N3O4/c1-28-21(27)24-8-2-3-11-29-16-4-5-19-18(12-16)15(13-25-19)6-9-26-10-7-17(14-26)30-20(22)23/h4-5,12-13,17,20,25H,2-3,6-11,14H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyITGURPDZSHKERQ-KRWDZBQOSA-N
MW425.48 g/mol
LogP3.54
Rot. Bonds11

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

methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate (PubChem CID 176862287) has the molecular formula C21H29F2N3O4 and a molecular weight of 425.48 g/mol. Its IUPAC name is methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate
PubChem CID176862287
Molecular FormulaC21H29F2N3O4
Molecular Weight425.48 g/mol
Exact Mass425.21
IUPAC Namemethyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate
SMILESCOC(=O)NCCCCOc1ccc2[nH]cc(CCN3CC[C@H](OC(F)F)C3)c2c1
InChIInChI=1S/C21H29F2N3O4/c1-28-21(27)24-8-2-3-11-29-16-4-5-19-18(12-16)15(13-25-19)6-9-26-10-7-17(14-26)30-20(22)23/h4-5,12-13,17,20,25H,2-3,6-11,14H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyITGURPDZSHKERQ-KRWDZBQOSA-N
XLogP3.54
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide
CID 176862240
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
4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid
CID 177224791
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
methyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 110731487
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-heptyl-3-[(4R)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 98399429
[(3S,4S)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl] methyl carbonate
CID 70459591

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate?
The IUPAC name of methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate (CID 176862287) is methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate.
What is the SMILES notation for methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate?
The canonical SMILES for methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate is COC(=O)NCCCCOc1ccc2[nH]cc(CCN3CC[C@H](OC(F)F)C3)c2c1.
What is the InChIKey of methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate?
The InChIKey is ITGURPDZSHKERQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29F2N3O4/c1-28-21(27)24-8-2-3-11-29-16-4-5-19-18(12-16)15(13-25-19)6-9-26-10-7-17(14-26)30-20(22)23/h4-5,12-13,17,20,25H,2-3,6-11,14H2,1H3,(H,24,27)/t17-/m0/s1.
What are the key properties of methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate?
methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate has a molecular weight of 425.48 g/mol, XLogP of 3.54, 11 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-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate is sourced from PubChem (CID 176862287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).