ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate

C30H31NO4 — CID 67315704

IUPACethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(C3CCCCC3=O)cccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C30H31NO4/c1-2-34-30(33)27-20-25-23(24-13-5-6-16-28(24)32)14-8-15-26(25)31(27)18-9-19-35-29-17-7-11-21-10-3-4-12-22(21)29/h3-4,7-8,10-12,14-15,17,20,24H,2,5-6,9,13,16,18-19H2,1H3
InChIKeyHSRUEKOCUNGVBR-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.67
Rot. Bonds8

About ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate

ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate (PubChem CID 67315704) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate
PubChem CID67315704
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Nameethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(C3CCCCC3=O)cccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C30H31NO4/c1-2-34-30(33)27-20-25-23(24-13-5-6-16-28(24)32)14-8-15-26(25)31(27)18-9-19-35-29-17-7-11-21-10-3-4-12-22(21)29/h3-4,7-8,10-12,14-15,17,20,24H,2,5-6,9,13,16,18-19H2,1H3
InChIKeyHSRUEKOCUNGVBR-UHFFFAOYSA-N
XLogP6.67
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate (CID 67315704) is ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate is CCOC(=O)c1cc2c(C3CCCCC3=O)cccc2n1CCCOc1cccc2ccccc12.
What is the InChIKey of ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate?
The InChIKey is HSRUEKOCUNGVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-2-34-30(33)27-20-25-23(24-13-5-6-16-28(24)32)14-8-15-26(25)31(27)18-9-19-35-29-17-7-11-21-10-3-4-12-22(21)29/h3-4,7-8,10-12,14-15,17,20,24H,2,5-6,9,13,16,18-19H2,1H3.
What are the key properties of ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate?
ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-naphthalen-1-yloxypropyl)-4-(2-oxocyclohexyl)indole-2-carboxylate is sourced from PubChem (CID 67315704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).