2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione

C38H29FN2O3 — CID 54273965

IUPAC2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCc1cn(Cc2ccc(F)cc2)c2cc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc12
InChIInChI=1S/C38H29FN2O3/c1-25-22-41(23-27-7-10-30(39)11-8-27)35-19-29(9-13-32(25)35)38(21-26-15-17-40-18-16-26)36(42)33-14-12-31(20-34(33)37(38)43)44-24-28-5-3-2-4-6-28/h2-20,22H,21,23-24H2,1H3
InChIKeyRMCLHWXLWZQWAJ-UHFFFAOYSA-N
MW580.66 g/mol
LogP7.67
Rot. Bonds8

About 2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione

2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 54273965) has the molecular formula C38H29FN2O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID54273965
Molecular FormulaC38H29FN2O3
Molecular Weight580.66 g/mol
Exact Mass580.22
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCc1cn(Cc2ccc(F)cc2)c2cc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc12
InChIInChI=1S/C38H29FN2O3/c1-25-22-41(23-27-7-10-30(39)11-8-27)35-19-29(9-13-32(25)35)38(21-26-15-17-40-18-16-26)36(42)33-14-12-31(20-34(33)37(38)43)44-24-28-5-3-2-4-6-28/h2-20,22H,21,23-24H2,1H3
InChIKeyRMCLHWXLWZQWAJ-UHFFFAOYSA-N
XLogP7.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 54273965) is 2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is Cc1cn(Cc2ccc(F)cc2)c2cc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc12.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is RMCLHWXLWZQWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29FN2O3/c1-25-22-41(23-27-7-10-30(39)11-8-27)35-19-29(9-13-32(25)35)38(21-26-15-17-40-18-16-26)36(42)33-14-12-31(20-34(33)37(38)43)44-24-28-5-3-2-4-6-28/h2-20,22H,21,23-24H2,1H3.
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 580.66 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 54273965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).