1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone

C69H89N11O9S3 — CID 159609647

IUPAC1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone
SMILESCC(=O)N1CCC(CN)(c2c[nH]c3ccccc23)CC1.CC(=O)N1CCC2(CC1)CNc1ccccc12.CS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)C1.CS(=O)(=O)N1CCC2(CC1)C(=O)Nc1ccccc12.CS(=O)(=O)N1CCC2(CC1)CNc1ccccc12
InChIInChI=1S/C16H21N3O.C14H18N2O.C13H16N2O3S.C13H18N2O2S.C13H16N2O2S/c1-12(20)19-8-6-16(11-17,7-9-19)14-10-18-15-5-3-2-4-13(14)15;1-11(17)16-8-6-14(7-9-16)10-15-13-5-3-2-4-12(13)14;1-19(17,18)15-8-6-13(7-9-15)10-4-2-3-5-11(10)14-12(13)16;1-18(16,17)15-8-6-13(7-9-15)10-14-12-5-3-2-4-11(12)13;1-18(16,17)15-7-6-10(9-15)12-8-14-13-5-3-2-4-11(12)13/h2-5,10,18H,6-9,11,17H2,1H3;2-5,15H,6-10H2,1H3;2-5H,6-9H2,1H3,(H,14,16);2-5,14H,6-10H2,1H3;2-5,8,10,14H,6-7,9H2,1H3
InChIKeyMMNCCWMJERHOFA-UHFFFAOYSA-N
MW1312.74 g/mol
LogP8.25
Rot. Bonds6

About 1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone

1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone (PubChem CID 159609647) has the molecular formula C69H89N11O9S3 and a molecular weight of 1312.74 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone
PubChem CID159609647
Molecular FormulaC69H89N11O9S3
Molecular Weight1312.74 g/mol
Exact Mass1311.60
IUPAC Name1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone
SMILESCC(=O)N1CCC(CN)(c2c[nH]c3ccccc23)CC1.CC(=O)N1CCC2(CC1)CNc1ccccc12.CS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)C1.CS(=O)(=O)N1CCC2(CC1)C(=O)Nc1ccccc12.CS(=O)(=O)N1CCC2(CC1)CNc1ccccc12
InChIInChI=1S/C16H21N3O.C14H18N2O.C13H16N2O3S.C13H18N2O2S.C13H16N2O2S/c1-12(20)19-8-6-16(11-17,7-9-19)14-10-18-15-5-3-2-4-13(14)15;1-11(17)16-8-6-14(7-9-16)10-15-13-5-3-2-4-12(13)14;1-19(17,18)15-8-6-13(7-9-15)10-4-2-3-5-11(10)14-12(13)16;1-18(16,17)15-8-6-13(7-9-15)10-14-12-5-3-2-4-11(12)13;1-18(16,17)15-7-6-10(9-15)12-8-14-13-5-3-2-4-11(12)13/h2-5,10,18H,6-9,11,17H2,1H3;2-5,15H,6-10H2,1H3;2-5H,6-9H2,1H3,(H,14,16);2-5,14H,6-10H2,1H3;2-5,8,10,14H,6-7,9H2,1H3
InChIKeyMMNCCWMJERHOFA-UHFFFAOYSA-N
XLogP8.25
TPSA263.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001312.74
LogP ≤ 58.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone with MolForge

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Related Compounds

1-[2-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]methanamine;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]methanamine;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone
CID 157301954
3-[1-(benzenesulfonyl)pyrrolidin-3-yl]-1H-indole
CID 110711055
ethane;[1-(1H-indol-3-yl)cyclopropyl]methanamine
CID 159069082
ethyl 3-(1H-indol-3-yl)pyrrolidine-1-carboxylate
CID 110711039
1-[2-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone
CID 118145759
1'-(oxetane-2-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 156901883
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylpropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 22875158
2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylpropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 19030525
ethane;phosphanyl(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)methanone
CID 143386492
oxolan-2-yl(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)methanone
CID 86284648
N-[[4-(1H-indol-3-yl)piperidin-1-yl]-methylidene-oxo-λ6-sulfanyl]ethanamine
CID 144855051
[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]methanol
CID 123796062

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone?
The IUPAC name of 1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone (CID 159609647) is 1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone.
What is the SMILES notation for 1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone?
The canonical SMILES for 1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone is CC(=O)N1CCC(CN)(c2c[nH]c3ccccc23)CC1.CC(=O)N1CCC2(CC1)CNc1ccccc12.CS(=O)(=O)N1CCC(c2c[nH]c3ccccc23)C1.CS(=O)(=O)N1CCC2(CC1)C(=O)Nc1ccccc12.CS(=O)(=O)N1CCC2(CC1)CNc1ccccc12.
What is the InChIKey of 1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone?
The InChIKey is MMNCCWMJERHOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.C14H18N2O.C13H16N2O3S.C13H18N2O2S.C13H16N2O2S/c1-12(20)19-8-6-16(11-17,7-9-19)14-10-18-15-5-3-2-4-13(14)15;1-11(17)16-8-6-14(7-9-16)10-15-13-5-3-2-4-12(13)14;1-19(17,18)15-8-6-13(7-9-15)10-4-2-3-5-11(10)14-12(13)16;1-18(16,17)15-8-6-13(7-9-15)10-14-12-5-3-2-4-11(12)13;1-18(16,17)15-7-6-10(9-15)12-8-14-13-5-3-2-4-11(12)13/h2-5,10,18H,6-9,11,17H2,1H3;2-5,15H,6-10H2,1H3;2-5H,6-9H2,1H3,(H,14,16);2-5,14H,6-10H2,1H3;2-5,8,10,14H,6-7,9H2,1H3.
What are the key properties of 1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone?
1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone has a molecular weight of 1312.74 g/mol, XLogP of 8.25, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;3-(1-methylsulfonylpyrrolidin-3-yl)-1H-indole;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1'-methylsulfonylspiro[1H-indole-3,4'-piperidine]-2-one;1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone is sourced from PubChem (CID 159609647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).