[3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate

C27H23NO4S — CID 130275559

IUPAC[3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCc1ccccc1-c1cccc2c(CCCOc3cccc4ccsc34)c(OC(=O)O)[nH]c12
InChIInChI=1S/C27H23NO4S/c1-17-7-2-3-9-19(17)20-10-5-11-21-22(26(28-24(20)21)32-27(29)30)12-6-15-31-23-13-4-8-18-14-16-33-25(18)23/h2-5,7-11,13-14,16,28H,6,12,15H2,1H3,(H,29,30)
InChIKeyQBMDXQMGRCDSOP-UHFFFAOYSA-N
MW457.55 g/mol
LogP7.43
Rot. Bonds7

About [3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate

[3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130275559) has the molecular formula C27H23NO4S and a molecular weight of 457.55 g/mol. Its IUPAC name is [3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
PubChem CID130275559
Molecular FormulaC27H23NO4S
Molecular Weight457.55 g/mol
Exact Mass457.13
IUPAC Name[3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCc1ccccc1-c1cccc2c(CCCOc3cccc4ccsc34)c(OC(=O)O)[nH]c12
InChIInChI=1S/C27H23NO4S/c1-17-7-2-3-9-19(17)20-10-5-11-21-22(26(28-24(20)21)32-27(29)30)12-6-15-31-23-13-4-8-18-14-16-33-25(18)23/h2-5,7-11,13-14,16,28H,6,12,15H2,1H3,(H,29,30)
InChIKeyQBMDXQMGRCDSOP-UHFFFAOYSA-N
XLogP7.43
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 57.43
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

[3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130274454
[3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275664
[7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130274445
[7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275595
[3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275679
[7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273988
[7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275525
[7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273936
[7-(5-carbamoyl-1,2-dimethyl-6-oxo-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273930
(2S)-2-[[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]amino]propanoic acid
CID 130274020
(2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid
CID 130273828
[7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130274327

Frequently Asked Questions

What is the IUPAC name of [3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate (CID 130275559) is [3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate is Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccsc34)c(OC(=O)O)[nH]c12.
What is the InChIKey of [3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is QBMDXQMGRCDSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4S/c1-17-7-2-3-9-19(17)20-10-5-11-21-22(26(28-24(20)21)32-27(29)30)12-6-15-31-23-13-4-8-18-14-16-33-25(18)23/h2-5,7-11,13-14,16,28H,6,12,15H2,1H3,(H,29,30).
What are the key properties of [3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate?
[3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 457.55 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130275559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).