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

C31H34N2O4 — CID 70688427

IUPAC6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H34N2O4/c1-22(2)33(21-23-9-8-10-26(19-23)37-18-7-3-4-13-30(34)35)31(36)25-16-14-24(15-17-25)28-20-32-29-12-6-5-11-27(28)29/h5-6,8-12,14-17,19-20,22,32H,3-4,7,13,18,21H2,1-2H3,(H,34,35)
InChIKeyMTXSVDZPKSQQLK-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.91
Rot. Bonds12

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

6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 70688427) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID70688427
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H34N2O4/c1-22(2)33(21-23-9-8-10-26(19-23)37-18-7-3-4-13-30(34)35)31(36)25-16-14-24(15-17-25)28-20-32-29-12-6-5-11-27(28)29/h5-6,8-12,14-17,19-20,22,32H,3-4,7,13,18,21H2,1-2H3,(H,34,35)
InChIKeyMTXSVDZPKSQQLK-UHFFFAOYSA-N
XLogP6.91
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 70688427) is 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is CC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is MTXSVDZPKSQQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-22(2)33(21-23-9-8-10-26(19-23)37-18-7-3-4-13-30(34)35)31(36)25-16-14-24(15-17-25)28-20-32-29-12-6-5-11-27(28)29/h5-6,8-12,14-17,19-20,22,32H,3-4,7,13,18,21H2,1-2H3,(H,34,35).
What are the key properties of 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 498.62 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 70688427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).