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

C32H34N2O6 — CID 71597935

IUPACcarboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)OC(=O)O)c1)C(=O)c1ccc(-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C32H34N2O6/c1-22(2)34(21-23-9-8-10-26(19-23)39-18-7-3-4-13-30(35)40-32(37)38)31(36)25-16-14-24(15-17-25)28-20-33-29-12-6-5-11-27(28)29/h5-6,8-12,14-17,19-20,22,33H,3-4,7,13,18,21H2,1-2H3,(H,37,38)
InChIKeyKZPYWTMXJHPYDV-UHFFFAOYSA-N
MW542.63 g/mol
LogP7.05
Rot. Bonds12

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

carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (PubChem CID 71597935) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Namecarboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
PubChem CID71597935
Molecular FormulaC32H34N2O6
Molecular Weight542.63 g/mol
Exact Mass542.24
IUPAC Namecarboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)OC(=O)O)c1)C(=O)c1ccc(-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C32H34N2O6/c1-22(2)34(21-23-9-8-10-26(19-23)39-18-7-3-4-13-30(35)40-32(37)38)31(36)25-16-14-24(15-17-25)28-20-33-29-12-6-5-11-27(28)29/h5-6,8-12,14-17,19-20,22,33H,3-4,7,13,18,21H2,1-2H3,(H,37,38)
InChIKeyKZPYWTMXJHPYDV-UHFFFAOYSA-N
XLogP7.05
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The IUPAC name of carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (CID 71597935) is carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.
What is the SMILES notation for carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The canonical SMILES for carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is CC(C)N(Cc1cccc(OCCCCCC(=O)OC(=O)O)c1)C(=O)c1ccc(-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The InChIKey is KZPYWTMXJHPYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-22(2)34(21-23-9-8-10-26(19-23)39-18-7-3-4-13-30(35)40-32(37)38)31(36)25-16-14-24(15-17-25)28-20-33-29-12-6-5-11-27(28)29/h5-6,8-12,14-17,19-20,22,33H,3-4,7,13,18,21H2,1-2H3,(H,37,38).
What are the key properties of carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate has a molecular weight of 542.63 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 71597935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).