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

C39H42N2O6S — CID 70696722

IUPACethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)cc2)C(C)C)c1
InChIInChI=1S/C39H42N2O6S/c1-4-46-38(42)20-9-6-12-25-47-34-16-13-14-30(26-34)28-40(29(2)3)39(43)32-23-21-31(22-24-32)37-27-33-15-10-11-19-36(33)41(37)48(44,45)35-17-7-5-8-18-35/h5,7-8,10-11,13-19,21-24,26-27,29H,4,6,9,12,20,25,28H2,1-3H3
InChIKeyDKUIFJHJKJSJEE-UHFFFAOYSA-N
MW666.84 g/mol
LogP8.10
Rot. Bonds15

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

ethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (PubChem CID 70696722) has the molecular formula C39H42N2O6S and a molecular weight of 666.84 g/mol. Its IUPAC name is ethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
PubChem CID70696722
Molecular FormulaC39H42N2O6S
Molecular Weight666.84 g/mol
Exact Mass666.28
IUPAC Nameethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)cc2)C(C)C)c1
InChIInChI=1S/C39H42N2O6S/c1-4-46-38(42)20-9-6-12-25-47-34-16-13-14-30(26-34)28-40(29(2)3)39(43)32-23-21-31(22-24-32)37-27-33-15-10-11-19-36(33)41(37)48(44,45)35-17-7-5-8-18-35/h5,7-8,10-11,13-19,21-24,26-27,29H,4,6,9,12,20,25,28H2,1-3H3
InChIKeyDKUIFJHJKJSJEE-UHFFFAOYSA-N
XLogP8.10
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (CID 70696722) is ethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)cc2)C(C)C)c1.
What is the InChIKey of ethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The InChIKey is DKUIFJHJKJSJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O6S/c1-4-46-38(42)20-9-6-12-25-47-34-16-13-14-30(26-34)28-40(29(2)3)39(43)32-23-21-31(22-24-32)37-27-33-15-10-11-19-36(33)41(37)48(44,45)35-17-7-5-8-18-35/h5,7-8,10-11,13-19,21-24,26-27,29H,4,6,9,12,20,25,28H2,1-3H3.
What are the key properties of ethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
ethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate has a molecular weight of 666.84 g/mol, XLogP of 8.10, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 70696722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).