3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole

C27H34N2 — CID 134566223

IUPAC3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole
SMILESC/C=C\C1CC(CC)C(C)N(CCc2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIInChI=1S/C27H34N2/c1-4-11-21-18-22(5-2)20(3)29(19-21)17-16-25-24-14-9-10-15-26(24)28-27(25)23-12-7-6-8-13-23/h4,6-15,20-22,28H,5,16-19H2,1-3H3/b11-4-
InChIKeyNQBMDYAKAXLOLE-WCIBSUBMSA-N
MW386.58 g/mol
LogP6.69
Rot. Bonds6

About 3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole

3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole (PubChem CID 134566223) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole.

Molecular Properties

Compound Name3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole
PubChem CID134566223
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole
SMILESC/C=C\C1CC(CC)C(C)N(CCc2c(-c3ccccc3)[nH]c3ccccc23)C1
InChIInChI=1S/C27H34N2/c1-4-11-21-18-22(5-2)20(3)29(19-21)17-16-25-24-14-9-10-15-26(24)28-27(25)23-12-7-6-8-13-23/h4,6-15,20-22,28H,5,16-19H2,1-3H3/b11-4-
InChIKeyNQBMDYAKAXLOLE-WCIBSUBMSA-N
XLogP6.69
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole?
The IUPAC name of 3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole (CID 134566223) is 3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole.
What is the SMILES notation for 3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole?
The canonical SMILES for 3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole is C/C=C\C1CC(CC)C(C)N(CCc2c(-c3ccccc3)[nH]c3ccccc23)C1.
What is the InChIKey of 3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole?
The InChIKey is NQBMDYAKAXLOLE-WCIBSUBMSA-N. The full InChI is InChI=1S/C27H34N2/c1-4-11-21-18-22(5-2)20(3)29(19-21)17-16-25-24-14-9-10-15-26(24)28-27(25)23-12-7-6-8-13-23/h4,6-15,20-22,28H,5,16-19H2,1-3H3/b11-4-.
What are the key properties of 3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole?
3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole has a molecular weight of 386.58 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-ethyl-2-methyl-5-[(Z)-prop-1-enyl]piperidin-1-yl]ethyl]-2-phenyl-1H-indole is sourced from PubChem (CID 134566223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).