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

C28H21ClFNO4 — CID 130273988

IUPAC[7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1[nH]c2c(-c3cccc(Cl)c3F)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C28H21ClFNO4/c29-23-14-5-10-19(25(23)30)20-11-4-12-21-22(27(31-26(20)21)35-28(32)33)13-6-16-34-24-15-3-8-17-7-1-2-9-18(17)24/h1-5,7-12,14-15,31H,6,13,16H2,(H,32,33)
InChIKeyXTBHSQIQJFGUIR-UHFFFAOYSA-N
MW489.93 g/mol
LogP7.85
Rot. Bonds7

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

[7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130273988) has the molecular formula C28H21ClFNO4 and a molecular weight of 489.93 g/mol. Its IUPAC name is [7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
PubChem CID130273988
Molecular FormulaC28H21ClFNO4
Molecular Weight489.93 g/mol
Exact Mass489.11
IUPAC Name[7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1[nH]c2c(-c3cccc(Cl)c3F)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C28H21ClFNO4/c29-23-14-5-10-19(25(23)30)20-11-4-12-21-22(27(31-26(20)21)35-28(32)33)13-6-16-34-24-15-3-8-17-7-1-2-9-18(17)24/h1-5,7-12,14-15,31H,6,13,16H2,(H,32,33)
InChIKeyXTBHSQIQJFGUIR-UHFFFAOYSA-N
XLogP7.85
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 57.85
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

[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-indole-2-carboxylic acid
CID 25143630
[7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275595
[3-(3-naphthalen-1-yloxypropyl)-7-(2,3,5,6-tetramethylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275664
[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
[3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate
CID 130273771
[3-[3-(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275679
[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

Frequently Asked Questions

What is the IUPAC name of [7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (CID 130273988) is [7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is O=C(O)Oc1[nH]c2c(-c3cccc(Cl)c3F)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of [7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is XTBHSQIQJFGUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFNO4/c29-23-14-5-10-19(25(23)30)20-11-4-12-21-22(27(31-26(20)21)35-28(32)33)13-6-16-34-24-15-3-8-17-7-1-2-9-18(17)24/h1-5,7-12,14-15,31H,6,13,16H2,(H,32,33).
What are the key properties of [7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
[7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 489.93 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130273988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).