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

C28H22ClNO4 — CID 130274445

IUPAC[7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1[nH]c2c(-c3ccccc3Cl)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C28H22ClNO4/c29-24-15-4-3-11-20(24)21-12-6-13-22-23(27(30-26(21)22)34-28(31)32)14-7-17-33-25-16-5-9-18-8-1-2-10-19(18)25/h1-6,8-13,15-16,30H,7,14,17H2,(H,31,32)
InChIKeyYACUGCDKFOIXTP-UHFFFAOYSA-N
MW471.94 g/mol
LogP7.71
Rot. Bonds7

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

[7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130274445) has the molecular formula C28H22ClNO4 and a molecular weight of 471.94 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
PubChem CID130274445
Molecular FormulaC28H22ClNO4
Molecular Weight471.94 g/mol
Exact Mass471.12
IUPAC Name[7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1[nH]c2c(-c3ccccc3Cl)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C28H22ClNO4/c29-24-15-4-3-11-20(24)21-12-6-13-22-23(27(30-26(21)22)34-28(31)32)14-7-17-33-25-16-5-9-18-8-1-2-10-19(18)25/h1-6,8-13,15-16,30H,7,14,17H2,(H,31,32)
InChIKeyYACUGCDKFOIXTP-UHFFFAOYSA-N
XLogP7.71
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 57.71
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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Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (CID 130274445) is [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is O=C(O)Oc1[nH]c2c(-c3ccccc3Cl)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is YACUGCDKFOIXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO4/c29-24-15-4-3-11-20(24)21-12-6-13-22-23(27(30-26(21)22)34-28(31)32)14-7-17-33-25-16-5-9-18-8-1-2-10-19(18)25/h1-6,8-13,15-16,30H,7,14,17H2,(H,31,32).
What are the key properties of [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
[7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 471.94 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130274445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).