[7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

C43H40N2O5 — CID 130274034

IUPAC[7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1[nH]c2c(/C=C/c3cccc(C(=O)N4CCC(Cc5ccccc5)CC4)c3)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C43H40N2O5/c46-42(45-25-23-32(24-26-45)28-30-10-2-1-3-11-30)35-16-6-12-31(29-35)21-22-34-15-7-18-37-38(41(44-40(34)37)50-43(47)48)19-9-27-49-39-20-8-14-33-13-4-5-17-36(33)39/h1-8,10-18,20-22,29,32,44H,9,19,23-28H2,(H,47,48)/b22-21+
InChIKeyPWDDEYPYNFYBIN-QURGRASLSA-N
MW664.80 g/mol
LogP9.65
Rot. Bonds11

About [7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate

[7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130274034) has the molecular formula C43H40N2O5 and a molecular weight of 664.80 g/mol. Its IUPAC name is [7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
PubChem CID130274034
Molecular FormulaC43H40N2O5
Molecular Weight664.80 g/mol
Exact Mass664.29
IUPAC Name[7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1[nH]c2c(/C=C/c3cccc(C(=O)N4CCC(Cc5ccccc5)CC4)c3)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C43H40N2O5/c46-42(45-25-23-32(24-26-45)28-30-10-2-1-3-11-30)35-16-6-12-31(29-35)21-22-34-15-7-18-37-38(41(44-40(34)37)50-43(47)48)19-9-27-49-39-20-8-14-33-13-4-5-17-36(33)39/h1-8,10-18,20-22,29,32,44H,9,19,23-28H2,(H,47,48)/b22-21+
InChIKeyPWDDEYPYNFYBIN-QURGRASLSA-N
XLogP9.65
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-naphthalen-1-yloxypropyl)-7-[(E)-2-phenylethenyl]-1H-indole-2-carboxylic acid
CID 25022384
[3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate
CID 130273771
(2R)-1-[4-[2-carboxyoxy-3-(3-naphthalen-1-yloxypropyl)-1H-indol-7-yl]-3-methylbenzoyl]pyrrolidine-2-carboxylic acid
CID 130273828
[7-(4-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275595
[7-(3-chloro-2-fluorophenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273988
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
[7-(2-chloro-4-methyl-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130275525
(4-benzylpiperidin-1-yl)-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]methanone
CID 25213358
[7-(5-carbamoyl-1,2-dimethyl-6-oxo-3-pyridinyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273930
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
[7-[4-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-pyridinyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273860
[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 [7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate (CID 130274034) is [7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is O=C(O)Oc1[nH]c2c(/C=C/c3cccc(C(=O)N4CCC(Cc5ccccc5)CC4)c3)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of [7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is PWDDEYPYNFYBIN-QURGRASLSA-N. The full InChI is InChI=1S/C43H40N2O5/c46-42(45-25-23-32(24-26-45)28-30-10-2-1-3-11-30)35-16-6-12-31(29-35)21-22-34-15-7-18-37-38(41(44-40(34)37)50-43(47)48)19-9-27-49-39-20-8-14-33-13-4-5-17-36(33)39/h1-8,10-18,20-22,29,32,44H,9,19,23-28H2,(H,47,48)/b22-21+.
What are the key properties of [7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate?
[7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 664.80 g/mol, XLogP of 9.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(E)-2-[3-(4-benzylpiperidine-1-carbonyl)phenyl]ethenyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130274034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).