1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C28H30FN3O4 — CID 21100606

IUPAC1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H30FN3O4/c1-36-25-16-24-21(23(17-30-24)26(33)28(35)31-10-2-3-11-31)15-22(25)27(34)32-12-8-19(9-13-32)14-18-4-6-20(29)7-5-18/h4-7,15-17,19,30H,2-3,8-14H2,1H3
InChIKeyZCWMUTZYGFLHMK-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.22
Rot. Bonds6

About 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 21100606) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID21100606
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESCOc1cc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H30FN3O4/c1-36-25-16-24-21(23(17-30-24)26(33)28(35)31-10-2-3-11-31)15-22(25)27(34)32-12-8-19(9-13-32)14-18-4-6-20(29)7-5-18/h4-7,15-17,19,30H,2-3,8-14H2,1H3
InChIKeyZCWMUTZYGFLHMK-UHFFFAOYSA-N
XLogP4.22
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 21100606) is 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is COc1cc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is ZCWMUTZYGFLHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-36-25-16-24-21(23(17-30-24)26(33)28(35)31-10-2-3-11-31)15-22(25)27(34)32-12-8-19(9-13-32)14-18-4-6-20(29)7-5-18/h4-7,15-17,19,30H,2-3,8-14H2,1H3.
What are the key properties of 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 491.56 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 21100606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).