methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate

C16H21NO5S — CID 138014570

IUPACmethyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OCCCS(=O)(=O)C(C)C)cccc2[nH]1
InChIInChI=1S/C16H21NO5S/c1-11(2)23(19,20)9-5-8-22-15-7-4-6-13-12(15)10-14(17-13)16(18)21-3/h4,6-7,10-11,17H,5,8-9H2,1-3H3
InChIKeyGMNRXZXQCHQHSP-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.55
Rot. Bonds7

About methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate

methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate (PubChem CID 138014570) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate
PubChem CID138014570
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Namemethyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(OCCCS(=O)(=O)C(C)C)cccc2[nH]1
InChIInChI=1S/C16H21NO5S/c1-11(2)23(19,20)9-5-8-22-15-7-4-6-13-12(15)10-14(17-13)16(18)21-3/h4,6-7,10-11,17H,5,8-9H2,1-3H3
InChIKeyGMNRXZXQCHQHSP-UHFFFAOYSA-N
XLogP2.55
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-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 4-amino-1H-indole-2-carboxylate
CID 19955413
methyl 4-(2-chlorophenoxy)-1H-indole-2-carboxylate
CID 135358278
methyl 5-ethoxy-4-propoxy-1H-indole-2-carboxylate
CID 90682247
4-methoxy-1H-indole-2-carbonyl chloride
CID 53404354
methyl 4-(4-bromophenyl)sulfanyl-1H-indole-2-carboxylate
CID 91531548
N-(1-aminopropan-2-yl)-4-methoxy-1H-indole-2-carboxamide
CID 110833457
4-propan-2-yloxy-1H-indole-2-carboxylic acid
CID 66841602
ethyl 4-(cyclobutylmethoxy)-1H-indole-2-carboxylate
CID 66841782
methyl 6-hydroxy-4-phenylmethoxy-1H-indole-2-carboxylate
CID 72545836
ethyl 4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylate
CID 23335562
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 124861217
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate (CID 138014570) is methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate is COC(=O)c1cc2c(OCCCS(=O)(=O)C(C)C)cccc2[nH]1.
What is the InChIKey of methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate?
The InChIKey is GMNRXZXQCHQHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-11(2)23(19,20)9-5-8-22-15-7-4-6-13-12(15)10-14(17-13)16(18)21-3/h4,6-7,10-11,17H,5,8-9H2,1-3H3.
What are the key properties of methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate?
methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-propan-2-ylsulfonylpropoxy)-1H-indole-2-carboxylate is sourced from PubChem (CID 138014570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).