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

CID 134145808
CID 134145808
(7S,10R,13S,16R,19S,22R,25S,28R,31S,34R,37S,40R,43S,49S,60S,63R,66S,69R,72S,75R,78S,81R,84S,87R,90S,93R,96S,102S)-7,13,19,25,60,66,72,78-octakis(1H-indol-3-ylmethyl)-37,43,90,96-tetramethyl-10,16,22,40,63,69,75,93-octakis(2-methylpropyl)-28,31,34,49,81,84,87,102-octa(propan-2-yl)-1,2,54,55-tetrathia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,58,61,64,67,70,73,76,79,82,85,88,91,94,97,100,103-dotriacontazacyclohexahectane-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,59,62,65,68,71,74,77,80,83,86,89,92,95,98,101,104-dotriacontone
CID 134139429
Ilpwkwpwwpwpp-NH2
CID 16197752
Lpwkwpwwpwpp-NH2
CID 16197753
Ilpwkwpwwpwp-NH2
CID 16197754
Ilawkwawwawpp-NH2
CID 16197757
(Ilpwkwpwwpwpp)2K-NH2
CID 44395610
H-D-aIle-D-Leu-D-Pro-D-Trp-D-Lys-D-Trp-D-Pro-D-Trp-D-Trp-D-Pro-D-Trp-D-Pro-D-Pro-DL-Lys(1)-NH2.H-D-aIle-D-Leu-D-Pro-D-Trp-D-Lys-D-Trp-D-Pro-D-Trp-D-Trp-D-Pro-D-Trp-D-Pro-D-Pro-(1)
CID 44395611
H-Lys-Trp-Trp-Lys-Lys-Trp-Lys-Lys-Trp-Trp-NH2
CID 164622047
Ilpwgwpwwpwpp-NH2
CID 16197755
cyclo[Ala-Pro-Trp-Val-Trp-Leu-Pro-Trp]
CID 10629892
(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 44395642

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).