methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate

C21H27NO4 — CID 156562021

IUPACmethyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n([C@@H](C)C2CCC3(CC2)OCCO3)c2ccccc12
InChIInChI=1S/C21H27NO4/c1-14(16-8-10-21(11-9-16)25-12-13-26-21)22-15(2)19(20(23)24-3)17-6-4-5-7-18(17)22/h4-7,14,16H,8-13H2,1-3H3/t14-/m0/s1
InChIKeyVMYMSHABCARORM-AWEZNQCLSA-N
MW357.45 g/mol
LogP4.23
Rot. Bonds3

About methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate

methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate (PubChem CID 156562021) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate
PubChem CID156562021
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n([C@@H](C)C2CCC3(CC2)OCCO3)c2ccccc12
InChIInChI=1S/C21H27NO4/c1-14(16-8-10-21(11-9-16)25-12-13-26-21)22-15(2)19(20(23)24-3)17-6-4-5-7-18(17)22/h4-7,14,16H,8-13H2,1-3H3/t14-/m0/s1
InChIKeyVMYMSHABCARORM-AWEZNQCLSA-N
XLogP4.23
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate 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

methyl 1-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate
CID 156561596
methyl 2-methyl-1-[(1R)-1-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]ethyl]indole-3-carboxylate
CID 156562017
methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate
CID 156540397
methyl 1-[1-[1-(2,2-difluoroacetyl)-2-methylpiperidin-4-yl]ethyl]-2-methylindole-3-carboxylate
CID 122458447
methyl 2-methyl-1-[(1R)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.0]hexanyl]ethyl]indole-3-carboxylate
CID 167042231
methyl 2-methyl-1-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]ethyl]indole-3-carboxylate
CID 175400731
methyl 2-methyl-1-[(2R)-1-oxopropan-2-yl]indole-3-carboxylate
CID 142590019
methyl 2-methyl-5-nitro-1-(1-piperidin-4-ylethyl)indole-3-carboxylate
CID 175152753
N-[(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide
CID 163639413
2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 126648800
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-(oxan-4-yl)ethyl]indole-3-carboxamide
CID 122362641
1-(1-cyclohexylethyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
CID 144683606

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate (CID 156562021) is methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate is COC(=O)c1c(C)n([C@@H](C)C2CCC3(CC2)OCCO3)c2ccccc12.
What is the InChIKey of methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate?
The InChIKey is VMYMSHABCARORM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14(16-8-10-21(11-9-16)25-12-13-26-21)22-15(2)19(20(23)24-3)17-6-4-5-7-18(17)22/h4-7,14,16H,8-13H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate?
methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate is sourced from PubChem (CID 156562021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).