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

C40H36N2O6S — CID 130273733

IUPAC[7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCC1=C(c2cccc3c(CCCOc4cccc5ccccc45)c(OC(=O)O)[nH]c23)C(C)(C)N(S(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C40H36N2O6S/c1-26-29-18-9-10-23-34(29)42(49(45,46)28-16-5-4-6-17-28)40(2,3)36(26)33-21-12-20-31-32(38(41-37(31)33)48-39(43)44)22-13-25-47-35-24-11-15-27-14-7-8-19-30(27)35/h4-12,14-21,23-24,41H,13,22,25H2,1-3H3,(H,43,44)
InChIKeyICJZDNOYNZMMOG-UHFFFAOYSA-N
MW672.80 g/mol
LogP9.31
Rot. Bonds9

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

[7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130273733) has the molecular formula C40H36N2O6S and a molecular weight of 672.80 g/mol. Its IUPAC name is [7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
PubChem CID130273733
Molecular FormulaC40H36N2O6S
Molecular Weight672.80 g/mol
Exact Mass672.23
IUPAC Name[7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESCC1=C(c2cccc3c(CCCOc4cccc5ccccc45)c(OC(=O)O)[nH]c23)C(C)(C)N(S(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C40H36N2O6S/c1-26-29-18-9-10-23-34(29)42(49(45,46)28-16-5-4-6-17-28)40(2,3)36(26)33-21-12-20-31-32(38(41-37(31)33)48-39(43)44)22-13-25-47-35-24-11-15-27-14-7-8-19-30(27)35/h4-12,14-21,23-24,41H,13,22,25H2,1-3H3,(H,43,44)
InChIKeyICJZDNOYNZMMOG-UHFFFAOYSA-N
XLogP9.31
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (CID 130273733) is [7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is CC1=C(c2cccc3c(CCCOc4cccc5ccccc45)c(OC(=O)O)[nH]c23)C(C)(C)N(S(=O)(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of [7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is ICJZDNOYNZMMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O6S/c1-26-29-18-9-10-23-34(29)42(49(45,46)28-16-5-4-6-17-28)40(2,3)36(26)33-21-12-20-31-32(38(41-37(31)33)48-39(43)44)22-13-25-47-35-24-11-15-27-14-7-8-19-30(27)35/h4-12,14-21,23-24,41H,13,22,25H2,1-3H3,(H,43,44).
What are the key properties of [7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
[7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 672.80 g/mol, XLogP of 9.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1-(benzenesulfonyl)-2,2,4-trimethylquinolin-3-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130273733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).