methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate

C28H32N2O2 — CID 164671446

IUPACmethyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate
SMILESCCCCCCc1c(C(=O)OC)c(-c2ccccc2)cn1CCc1c[nH]c2ccccc12
InChIInChI=1S/C28H32N2O2/c1-3-4-5-9-16-26-27(28(31)32-2)24(21-12-7-6-8-13-21)20-30(26)18-17-22-19-29-25-15-11-10-14-23(22)25/h6-8,10-15,19-20,29H,3-5,9,16-18H2,1-2H3
InChIKeyVHSCNHRVUUKCHP-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.79
Rot. Bonds10

About methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate

methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate (PubChem CID 164671446) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate
PubChem CID164671446
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Namemethyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate
SMILESCCCCCCc1c(C(=O)OC)c(-c2ccccc2)cn1CCc1c[nH]c2ccccc12
InChIInChI=1S/C28H32N2O2/c1-3-4-5-9-16-26-27(28(31)32-2)24(21-12-7-6-8-13-21)20-30(26)18-17-22-19-29-25-15-11-10-14-23(22)25/h6-8,10-15,19-20,29H,3-5,9,16-18H2,1-2H3
InChIKeyVHSCNHRVUUKCHP-UHFFFAOYSA-N
XLogP6.79
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Indole-3-Carboxylic Acid
CID 69867
Tropisetron
CID 656665
(1-(2-((Methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
CID 119376
Tropisetron hydrochloride
CID 656664
Methyl indole-3-carboxylate
CID 589098
Caulerpin
CID 5326018
methyl 1H-indole-4-carboxylate
CID 2733668
SB 203186
CID 3272300
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
Ethyl 2-methyl-4-phenyl-1h-pyrrole-3-carboxylate
CID 230431
4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
1-benzyl-1H-indole-3-carboxylic acid
CID 33671

Frequently Asked Questions

What is the IUPAC name of methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate (CID 164671446) is methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate is CCCCCCc1c(C(=O)OC)c(-c2ccccc2)cn1CCc1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate?
The InChIKey is VHSCNHRVUUKCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-3-4-5-9-16-26-27(28(31)32-2)24(21-12-7-6-8-13-21)20-30(26)18-17-22-19-29-25-15-11-10-14-23(22)25/h6-8,10-15,19-20,29H,3-5,9,16-18H2,1-2H3.
What are the key properties of methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate?
methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexyl-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 164671446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).