5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole

C28H32N2 — CID 172515546

IUPAC5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole
SMILESC#CC[C@@H]1CCN(Cc2c(CC3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H32N2/c1-3-7-21-13-15-30(27(18-21)23-8-5-4-6-9-23)19-26-24(17-22-10-11-22)16-20(2)28-25(26)12-14-29-28/h1,4-6,8-9,12,14,16,21-22,27,29H,7,10-11,13,15,17-19H2,2H3/t21-,27+/m1/s1
InChIKeyOWHQQBVKTXWVBW-ZBLYBZFDSA-N
MW396.58 g/mol
LogP6.41
Rot. Bonds6

About 5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole

5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole (PubChem CID 172515546) has the molecular formula C28H32N2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole
PubChem CID172515546
Molecular FormulaC28H32N2
Molecular Weight396.58 g/mol
Exact Mass396.26
IUPAC Name5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole
SMILESC#CC[C@@H]1CCN(Cc2c(CC3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H32N2/c1-3-7-21-13-15-30(27(18-21)23-8-5-4-6-9-23)19-26-24(17-22-10-11-22)16-20(2)28-25(26)12-14-29-28/h1,4-6,8-9,12,14,16,21-22,27,29H,7,10-11,13,15,17-19H2,2H3/t21-,27+/m1/s1
InChIKeyOWHQQBVKTXWVBW-ZBLYBZFDSA-N
XLogP6.41
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole?
The IUPAC name of 5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole (CID 172515546) is 5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole?
The canonical SMILES for 5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole is C#CC[C@@H]1CCN(Cc2c(CC3CC3)cc(C)c3[nH]ccc23)[C@H](c2ccccc2)C1.
What is the InChIKey of 5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole?
The InChIKey is OWHQQBVKTXWVBW-ZBLYBZFDSA-N. The full InChI is InChI=1S/C28H32N2/c1-3-7-21-13-15-30(27(18-21)23-8-5-4-6-9-23)19-26-24(17-22-10-11-22)16-20(2)28-25(26)12-14-29-28/h1,4-6,8-9,12,14,16,21-22,27,29H,7,10-11,13,15,17-19H2,2H3/t21-,27+/m1/s1.
What are the key properties of 5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole?
5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole has a molecular weight of 396.58 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-7-methyl-4-[[(2S,4R)-2-phenyl-4-prop-2-ynylpiperidin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 172515546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).