2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone

C22H30N4O2 — CID 167807322

IUPAC2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone
SMILESN[C@@H]1CCC[C@H](CC(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)C1
InChIInChI=1S/C22H30N4O2/c23-18-5-3-4-16(12-18)13-21(27)25-8-10-26(11-9-25)22(28)14-17-15-24-20-7-2-1-6-19(17)20/h1-2,6-7,15-16,18,24H,3-5,8-14,23H2/t16-,18+/m0/s1
InChIKeyNMQRSCLAVKZPBB-FUHWJXTLSA-N
MW382.51 g/mol
LogP2.29
Rot. Bonds4

About 2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone

2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone (PubChem CID 167807322) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone
PubChem CID167807322
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone
SMILESN[C@@H]1CCC[C@H](CC(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)C1
InChIInChI=1S/C22H30N4O2/c23-18-5-3-4-16(12-18)13-21(27)25-8-10-26(11-9-25)22(28)14-17-15-24-20-7-2-1-6-19(17)20/h1-2,6-7,15-16,18,24H,3-5,8-14,23H2/t16-,18+/m0/s1
InChIKeyNMQRSCLAVKZPBB-FUHWJXTLSA-N
XLogP2.29
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[(4S)-4-aminoazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 95726890
1-(4-aminoazepan-1-yl)-2-(1H-indol-3-yl)ethanone
CID 56912314
1-[4-(aminomethyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 28706781
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110611350
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 110806405
1-(4-amino-2-methylpiperidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 115312222
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
2-(1H-indol-3-yl)-1-(4-methylazepan-1-yl)ethanone
CID 62047169
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
2-(1H-indol-3-yl)-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]ethanone
CID 56789126
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
4-[2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511461

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone (CID 167807322) is 2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone is N[C@@H]1CCC[C@H](CC(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)C1.
What is the InChIKey of 2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone?
The InChIKey is NMQRSCLAVKZPBB-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H30N4O2/c23-18-5-3-4-16(12-18)13-21(27)25-8-10-26(11-9-25)22(28)14-17-15-24-20-7-2-1-6-19(17)20/h1-2,6-7,15-16,18,24H,3-5,8-14,23H2/t16-,18+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone?
2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone has a molecular weight of 382.51 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-aminocyclohexyl]-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167807322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).