ethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate

C33H38N2O4 — CID 70694679

IUPACethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)cc2)C(C)C)c1
InChIInChI=1S/C33H38N2O4/c1-4-38-32(36)11-6-5-7-20-39-30-10-8-9-25(21-30)23-35(24(2)3)33(37)27-14-12-26(13-15-27)28-16-17-31-29(22-28)18-19-34-31/h8-10,12-19,21-22,24,34H,4-7,11,20,23H2,1-3H3
InChIKeyNLADQWYLACGFNW-UHFFFAOYSA-N
MW526.68 g/mol
LogP7.39
Rot. Bonds13

About ethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate

ethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (PubChem CID 70694679) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is ethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
PubChem CID70694679
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Nameethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)cc2)C(C)C)c1
InChIInChI=1S/C33H38N2O4/c1-4-38-32(36)11-6-5-7-20-39-30-10-8-9-25(21-30)23-35(24(2)3)33(37)27-14-12-26(13-15-27)28-16-17-31-29(22-28)18-19-34-31/h8-10,12-19,21-22,24,34H,4-7,11,20,23H2,1-3H3
InChIKeyNLADQWYLACGFNW-UHFFFAOYSA-N
XLogP7.39
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (CID 70694679) is ethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3ccc4[nH]ccc4c3)cc2)C(C)C)c1.
What is the InChIKey of ethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The InChIKey is NLADQWYLACGFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-4-38-32(36)11-6-5-7-20-39-30-10-8-9-25(21-30)23-35(24(2)3)33(37)27-14-12-26(13-15-27)28-16-17-31-29(22-28)18-19-34-31/h8-10,12-19,21-22,24,34H,4-7,11,20,23H2,1-3H3.
What are the key properties of ethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
ethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate has a molecular weight of 526.68 g/mol, XLogP of 7.39, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[[4-(1H-indol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 70694679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).