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

C40H40N2O3 — CID 54077299

IUPAC2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCc1cn(CCCC2CCCCC2)c2cc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc12
InChIInChI=1S/C40H40N2O3/c1-28-26-42(22-8-13-29-9-4-2-5-10-29)37-23-32(14-16-34(28)37)40(25-30-18-20-41-21-19-30)38(43)35-17-15-33(24-36(35)39(40)44)45-27-31-11-6-3-7-12-31/h3,6-7,11-12,14-21,23-24,26,29H,2,4-5,8-10,13,22,25,27H2,1H3
InChIKeyMKPRGYZZOUEQKT-UHFFFAOYSA-N
MW596.77 g/mol
LogP8.84
Rot. Bonds10

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

2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 54077299) has the molecular formula C40H40N2O3 and a molecular weight of 596.77 g/mol. Its IUPAC name is 2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID54077299
Molecular FormulaC40H40N2O3
Molecular Weight596.77 g/mol
Exact Mass596.30
IUPAC Name2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCc1cn(CCCC2CCCCC2)c2cc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc12
InChIInChI=1S/C40H40N2O3/c1-28-26-42(22-8-13-29-9-4-2-5-10-29)37-23-32(14-16-34(28)37)40(25-30-18-20-41-21-19-30)38(43)35-17-15-33(24-36(35)39(40)44)45-27-31-11-6-3-7-12-31/h3,6-7,11-12,14-21,23-24,26,29H,2,4-5,8-10,13,22,25,27H2,1H3
InChIKeyMKPRGYZZOUEQKT-UHFFFAOYSA-N
XLogP8.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 58.84
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-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 54077299) is 2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is Cc1cn(CCCC2CCCCC2)c2cc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)ccc12.
What is the InChIKey of 2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is MKPRGYZZOUEQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O3/c1-28-26-42(22-8-13-29-9-4-2-5-10-29)37-23-32(14-16-34(28)37)40(25-30-18-20-41-21-19-30)38(43)35-17-15-33(24-36(35)39(40)44)45-27-31-11-6-3-7-12-31/h3,6-7,11-12,14-21,23-24,26,29H,2,4-5,8-10,13,22,25,27H2,1H3.
What are the key properties of 2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 596.77 g/mol, XLogP of 8.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyclohexylpropyl)-3-methylindol-6-yl]-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 54077299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).