[7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

C29H25NO4 — CID 130275595

IUPAC[7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCc1ccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(OC(=O)O)[nH]c23)cc1
InChIInChI=1S/C29H25NO4/c1-19-14-16-21(17-15-19)23-10-5-11-24-25(28(30-27(23)24)34-29(31)32)12-6-18-33-26-13-4-8-20-7-2-3-9-22(20)26/h2-5,7-11,13-17,30H,6,12,18H2,1H3,(H,31,32)
InChIKeyFWVSICDZPUHQAM-UHFFFAOYSA-N
MW451.52 g/mol
LogP7.36
Rot. Bonds7

About [7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

[7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130275595) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is [7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
PubChem CID130275595
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name[7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCc1ccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(OC(=O)O)[nH]c23)cc1
InChIInChI=1S/C29H25NO4/c1-19-14-16-21(17-15-19)23-10-5-11-24-25(28(30-27(23)24)34-29(31)32)12-6-18-33-26-13-4-8-20-7-2-3-9-22(20)26/h2-5,7-11,13-17,30H,6,12,18H2,1H3,(H,31,32)
InChIKeyFWVSICDZPUHQAM-UHFFFAOYSA-N
XLogP7.36
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[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-(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
[3-[3-(2,3-dimethylphenoxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130274454
[7-(cyclohexen-1-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273936
[7-(4-methoxy-2-phenyl-1-benzofuran-3-yl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130274327
[3-[3-(1-benzothiophen-7-yloxy)propyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275559
[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
[3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate
CID 130273771
[7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273733

Frequently Asked Questions

What is the IUPAC name of [7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (CID 130275595) is [7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is Cc1ccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(OC(=O)O)[nH]c23)cc1.
What is the InChIKey of [7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is FWVSICDZPUHQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-19-14-16-21(17-15-19)23-10-5-11-24-25(28(30-27(23)24)34-29(31)32)12-6-18-33-26-13-4-8-20-7-2-3-9-22(20)26/h2-5,7-11,13-17,30H,6,12,18H2,1H3,(H,31,32).
What are the key properties of [7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
[7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 451.52 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130275595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).