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

C38H38N2O3 — CID 54116801

IUPAC2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCCCCCCCn1cc(C)c2ccc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)cc21
InChIInChI=1S/C38H38N2O3/c1-3-4-5-6-10-21-40-25-27(2)32-15-13-30(22-35(32)40)38(24-28-17-19-39-20-18-28)36(41)33-16-14-31(23-34(33)37(38)42)43-26-29-11-8-7-9-12-29/h7-9,11-20,22-23,25H,3-6,10,21,24,26H2,1-2H3
InChIKeyNKWXLXLRCPXPAF-UHFFFAOYSA-N
MW570.73 g/mol
LogP8.45
Rot. Bonds12

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

2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (PubChem CID 54116801) has the molecular formula C38H38N2O3 and a molecular weight of 570.73 g/mol. Its IUPAC name is 2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
PubChem CID54116801
Molecular FormulaC38H38N2O3
Molecular Weight570.73 g/mol
Exact Mass570.29
IUPAC Name2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
SMILESCCCCCCCn1cc(C)c2ccc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)cc21
InChIInChI=1S/C38H38N2O3/c1-3-4-5-6-10-21-40-25-27(2)32-15-13-30(22-35(32)40)38(24-28-17-19-39-20-18-28)36(41)33-16-14-31(23-34(33)37(38)42)43-26-29-11-8-7-9-12-29/h7-9,11-20,22-23,25H,3-6,10,21,24,26H2,1-2H3
InChIKeyNKWXLXLRCPXPAF-UHFFFAOYSA-N
XLogP8.45
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 58.45
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': 'Aliphatic_long_chain', '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-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The IUPAC name of 2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione (CID 54116801) is 2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione.
What is the SMILES notation for 2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The canonical SMILES for 2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is CCCCCCCn1cc(C)c2ccc(C3(Cc4ccncc4)C(=O)c4ccc(OCc5ccccc5)cc4C3=O)cc21.
What is the InChIKey of 2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
The InChIKey is NKWXLXLRCPXPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O3/c1-3-4-5-6-10-21-40-25-27(2)32-15-13-30(22-35(32)40)38(24-28-17-19-39-20-18-28)36(41)33-16-14-31(23-34(33)37(38)42)43-26-29-11-8-7-9-12-29/h7-9,11-20,22-23,25H,3-6,10,21,24,26H2,1-2H3.
What are the key properties of 2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione?
2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione has a molecular weight of 570.73 g/mol, XLogP of 8.45, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-heptyl-3-methylindol-6-yl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione is sourced from PubChem (CID 54116801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).