5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole

C27H35N3O2S — CID 141141081

IUPAC5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole
SMILESCc1ccc(-c2ccc3[nH]cc(C4CCN(S(=O)(=O)CCCN5CCCC5)CC4)c3c2)cc1
InChIInChI=1S/C27H35N3O2S/c1-21-5-7-22(8-6-21)24-9-10-27-25(19-24)26(20-28-27)23-11-16-30(17-12-23)33(31,32)18-4-15-29-13-2-3-14-29/h5-10,19-20,23,28H,2-4,11-18H2,1H3
InChIKeyKMVNNLITQQPROH-UHFFFAOYSA-N
MW465.66 g/mol
LogP5.14
Rot. Bonds7

About 5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole

5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole (PubChem CID 141141081) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole
PubChem CID141141081
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC Name5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole
SMILESCc1ccc(-c2ccc3[nH]cc(C4CCN(S(=O)(=O)CCCN5CCCC5)CC4)c3c2)cc1
InChIInChI=1S/C27H35N3O2S/c1-21-5-7-22(8-6-21)24-9-10-27-25(19-24)26(20-28-27)23-11-16-30(17-12-23)33(31,32)18-4-15-29-13-2-3-14-29/h5-10,19-20,23,28H,2-4,11-18H2,1H3
InChIKeyKMVNNLITQQPROH-UHFFFAOYSA-N
XLogP5.14
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole?
The IUPAC name of 5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole (CID 141141081) is 5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole.
What is the SMILES notation for 5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole?
The canonical SMILES for 5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole is Cc1ccc(-c2ccc3[nH]cc(C4CCN(S(=O)(=O)CCCN5CCCC5)CC4)c3c2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole?
The InChIKey is KMVNNLITQQPROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-21-5-7-22(8-6-21)24-9-10-27-25(19-24)26(20-28-27)23-11-16-30(17-12-23)33(31,32)18-4-15-29-13-2-3-14-29/h5-10,19-20,23,28H,2-4,11-18H2,1H3.
What are the key properties of 5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole?
5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole has a molecular weight of 465.66 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole is sourced from PubChem (CID 141141081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).