methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

About methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6671577) has the molecular formula C33H42N2O9 and a molecular weight of 610.70 g/mol. Its IUPAC name is methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Name	methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID	6671577
Molecular Formula	C33H42N2O9
Molecular Weight	610.70 g/mol
Exact Mass	610.29
IUPAC Name	methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILES	CCO[C@H]1OC(C(=O)NCCc2c[nH]c3ccc(OC)cc23)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO
InChI	InChI=1S/C33H42N2O9/c1-4-43-33-26(12-15-41-17-18-42-16-14-36)27(22-5-7-23(8-6-22)32(38)40-3)20-30(44-33)31(37)34-13-11-24-21-35-29-10-9-25(39-2)19-28(24)29/h5-10,19-21,26-27,33,35-36H,4,11-18H2,1-3H3,(H,34,37)/t26-,27-,33-/m0/s1
InChIKey	LTJBKDOHSOEVSN-SECNDIFOSA-N
XLogP	3.71
TPSA	137.57 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	17
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6671577) is methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is CCO[C@H]1OC(C(=O)NCCc2c[nH]c3ccc(OC)cc23)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO.

What is the InChIKey of methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is LTJBKDOHSOEVSN-SECNDIFOSA-N. The full InChI is InChI=1S/C33H42N2O9/c1-4-43-33-26(12-15-41-17-18-42-16-14-36)27(22-5-7-23(8-6-22)32(38)40-3)20-30(44-33)31(37)34-13-11-24-21-35-29-10-9-25(39-2)19-28(24)29/h5-10,19-21,26-27,33,35-36H,4,11-18H2,1-3H3,(H,34,37)/t26-,27-,33-/m0/s1.

What are the key properties of methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 610.70 g/mol, XLogP of 3.71, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,3S,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6671577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).