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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Related Compounds

1-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropyl]piperidin-4-ol
CID 141141048
4-[3-[4-(5-thiophen-2-yl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropyl]morpholine
CID 141141032
N-[3-[4-[5-(4-ethylphenyl)-1H-indol-3-yl]piperidin-1-yl]sulfonylpropyl]cyclopentanamine
CID 141141031
3-[1-[3-(4-fluorophenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole
CID 141141054
N-ethyl-N-[[4-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]ethanamine
CID 141164179
N-[[4-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]phenyl]methyl]cyclobutanamine
CID 141164136
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-indole
CID 141164181
3-[3-[4-(5-phenyl-1H-indol-3-yl)piperidin-1-yl]sulfonylpropoxy]phenol
CID 141141069
3-(1-butylsulfonylpiperidin-4-yl)-1H-indole
CID 84562582
5-[3-(hydroxymethyl)phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 11613367
1-[4-[3-(1-ethylsulfonylpiperidin-4-yl)-1H-indol-5-yl]thiophen-2-yl]-N,N-dimethylmethanamine
CID 141164135
5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 11512621

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).