1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone

C88H115N15O9S2 — CID 159578419

IUPAC1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone
SMILESCC(=O)N1CCC(CN)(c2c[nH]c3ccccc23)CC1.CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1CN.CC(=O)N1CCC2(CC1)C(=O)Nc1ccccc12.CC(=O)N1CCC2(CC1)CNc1ccccc12.CS(=O)(=O)N1CCC(CN)(c2c[nH]c3ccccc23)CC1.CS(=O)(=O)N1CCC2(CC1)CNc1ccccc12
InChIInChI=1S/2C16H21N3O.C15H21N3O2S.C14H16N2O2.C14H18N2O.C13H18N2O2S/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(20)19-7-6-12(8-13(19)9-17)15-10-18-16-5-3-2-4-14(15)16;1-21(19,20)18-8-6-15(11-16,7-9-18)13-10-17-14-5-3-2-4-12(13)14;1-10(17)16-8-6-14(7-9-16)11-4-2-3-5-12(11)15-13(14)18;1-11(17)16-8-6-14(7-9-16)10-15-13-5-3-2-4-12(13)14;1-18(16,17)15-8-6-13(7-9-15)10-14-12-5-3-2-4-11(12)13/h2-5,10,18H,6-9,11,17H2,1H3;2-5,10,12-13,18H,6-9,17H2,1H3;2-5,10,17H,6-9,11,16H2,1H3;2-5H,6-9H2,1H3,(H,15,18);2-5,15H,6-10H2,1H3;2-5,14H,6-10H2,1H3
InChIKeyMIRWSBFAQOMFDA-UHFFFAOYSA-N
MW1591.12 g/mol
LogP10.56
Rot. Bonds8

About 1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone

1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone (PubChem CID 159578419) has the molecular formula C88H115N15O9S2 and a molecular weight of 1591.12 g/mol. Its IUPAC name is 1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone.

Molecular Properties

Compound Name1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone
PubChem CID159578419
Molecular FormulaC88H115N15O9S2
Molecular Weight1591.12 g/mol
Exact Mass1589.84
IUPAC Name1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone
SMILESCC(=O)N1CCC(CN)(c2c[nH]c3ccccc23)CC1.CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1CN.CC(=O)N1CCC2(CC1)C(=O)Nc1ccccc12.CC(=O)N1CCC2(CC1)CNc1ccccc12.CS(=O)(=O)N1CCC(CN)(c2c[nH]c3ccccc23)CC1.CS(=O)(=O)N1CCC2(CC1)CNc1ccccc12
InChIInChI=1S/2C16H21N3O.C15H21N3O2S.C14H16N2O2.C14H18N2O.C13H18N2O2S/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(20)19-7-6-12(8-13(19)9-17)15-10-18-16-5-3-2-4-14(15)16;1-21(19,20)18-8-6-15(11-16,7-9-18)13-10-17-14-5-3-2-4-12(13)14;1-10(17)16-8-6-14(7-9-16)11-4-2-3-5-12(11)15-13(14)18;1-11(17)16-8-6-14(7-9-16)10-15-13-5-3-2-4-12(13)14;1-18(16,17)15-8-6-13(7-9-15)10-14-12-5-3-2-4-11(12)13/h2-5,10,18H,6-9,11,17H2,1H3;2-5,10,12-13,18H,6-9,17H2,1H3;2-5,10,17H,6-9,11,16H2,1H3;2-5H,6-9H2,1H3,(H,15,18);2-5,15H,6-10H2,1H3;2-5,14H,6-10H2,1H3
InChIKeyMIRWSBFAQOMFDA-UHFFFAOYSA-N
XLogP10.56
TPSA334.59 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001591.12
LogP ≤ 510.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze 1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone with MolForge

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Related Compounds

Substance P [DArg1, DTrp5,7,9, Leu11]
CID 124081652
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
CID 134143119
CID 134143119
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
Ac-Trp-Lys-Trp-Trp-Pro-Gly-Ile-Phe-NH2
CID 44571075
CID 134138302
CID 134138302

Frequently Asked Questions

What is the IUPAC name of 1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone?
The IUPAC name of 1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone (CID 159578419) is 1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone.
What is the SMILES notation for 1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone?
The canonical SMILES for 1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone is CC(=O)N1CCC(CN)(c2c[nH]c3ccccc23)CC1.CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1CN.CC(=O)N1CCC2(CC1)C(=O)Nc1ccccc12.CC(=O)N1CCC2(CC1)CNc1ccccc12.CS(=O)(=O)N1CCC(CN)(c2c[nH]c3ccccc23)CC1.CS(=O)(=O)N1CCC2(CC1)CNc1ccccc12.
What is the InChIKey of 1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone?
The InChIKey is MIRWSBFAQOMFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H21N3O.C15H21N3O2S.C14H16N2O2.C14H18N2O.C13H18N2O2S/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(20)19-7-6-12(8-13(19)9-17)15-10-18-16-5-3-2-4-14(15)16;1-21(19,20)18-8-6-15(11-16,7-9-18)13-10-17-14-5-3-2-4-12(13)14;1-10(17)16-8-6-14(7-9-16)11-4-2-3-5-12(11)15-13(14)18;1-11(17)16-8-6-14(7-9-16)10-15-13-5-3-2-4-12(13)14;1-18(16,17)15-8-6-13(7-9-15)10-14-12-5-3-2-4-11(12)13/h2-5,10,18H,6-9,11,17H2,1H3;2-5,10,12-13,18H,6-9,17H2,1H3;2-5,10,17H,6-9,11,16H2,1H3;2-5H,6-9H2,1H3,(H,15,18);2-5,15H,6-10H2,1H3;2-5,14H,6-10H2,1H3.
What are the key properties of 1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone?
1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone has a molecular weight of 1591.12 g/mol, XLogP of 10.56, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetylspiro[1H-indole-3,4'-piperidine]-2-one;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-4-yl]methanamine;1'-methylsulfonylspiro[1,2-dihydroindole-3,4'-piperidine];1-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanone is sourced from PubChem (CID 159578419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).