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

C37H38N2O6S — CID 70684178

IUPAC6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H38N2O6S/c1-27(2)38(26-28-12-11-14-32(24-28)45-23-10-4-7-18-36(40)41)37(42)30-21-19-29(20-22-30)35-25-31-13-8-9-17-34(31)39(35)46(43,44)33-15-5-3-6-16-33/h3,5-6,8-9,11-17,19-22,24-25,27H,4,7,10,18,23,26H2,1-2H3,(H,40,41)
InChIKeySOUNLXQXOAZRCN-UHFFFAOYSA-N
MW638.79 g/mol
LogP7.62
Rot. Bonds14

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

6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 70684178) has the molecular formula C37H38N2O6S and a molecular weight of 638.79 g/mol. Its IUPAC name is 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID70684178
Molecular FormulaC37H38N2O6S
Molecular Weight638.79 g/mol
Exact Mass638.25
IUPAC Name6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H38N2O6S/c1-27(2)38(26-28-12-11-14-32(24-28)45-23-10-4-7-18-36(40)41)37(42)30-21-19-29(20-22-30)35-25-31-13-8-9-17-34(31)39(35)46(43,44)33-15-5-3-6-16-33/h3,5-6,8-9,11-17,19-22,24-25,27H,4,7,10,18,23,26H2,1-2H3,(H,40,41)
InChIKeySOUNLXQXOAZRCN-UHFFFAOYSA-N
XLogP7.62
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 70684178) is 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is CC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is SOUNLXQXOAZRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O6S/c1-27(2)38(26-28-12-11-14-32(24-28)45-23-10-4-7-18-36(40)41)37(42)30-21-19-29(20-22-30)35-25-31-13-8-9-17-34(31)39(35)46(43,44)33-15-5-3-6-16-33/h3,5-6,8-9,11-17,19-22,24-25,27H,4,7,10,18,23,26H2,1-2H3,(H,40,41).
What are the key properties of 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 638.79 g/mol, XLogP of 7.62, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[[4-[1-(benzenesulfonyl)indol-2-yl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 70684178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).