N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide

C20H29ClN4O2 — CID 90232060

IUPACN-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(Cl)cc21
InChIInChI=1S/C20H29ClN4O2/c1-13-10-24(16(8-22-13)9-23-14(2)26)11-19(27)25-12-20(3,4)17-6-5-15(21)7-18(17)25/h5-7,13,16,22H,8-12H2,1-4H3,(H,23,26)/t13-,16-/m1/s1
InChIKeyQISAIFKIFKRXFL-CZUORRHYSA-N
MW392.93 g/mol
LogP1.76
Rot. Bonds4

About N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide

N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide (PubChem CID 90232060) has the molecular formula C20H29ClN4O2 and a molecular weight of 392.93 g/mol. Its IUPAC name is N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide
PubChem CID90232060
Molecular FormulaC20H29ClN4O2
Molecular Weight392.93 g/mol
Exact Mass392.20
IUPAC NameN-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(Cl)cc21
InChIInChI=1S/C20H29ClN4O2/c1-13-10-24(16(8-22-13)9-23-14(2)26)11-19(27)25-12-20(3,4)17-6-5-15(21)7-18(17)25/h5-7,13,16,22H,8-12H2,1-4H3,(H,23,26)/t13-,16-/m1/s1
InChIKeyQISAIFKIFKRXFL-CZUORRHYSA-N
XLogP1.76
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide (CID 90232060) is N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide is CC(=O)NC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(Cl)cc21.
What is the InChIKey of N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide?
The InChIKey is QISAIFKIFKRXFL-CZUORRHYSA-N. The full InChI is InChI=1S/C20H29ClN4O2/c1-13-10-24(16(8-22-13)9-23-14(2)26)11-19(27)25-12-20(3,4)17-6-5-15(21)7-18(17)25/h5-7,13,16,22H,8-12H2,1-4H3,(H,23,26)/t13-,16-/m1/s1.
What are the key properties of N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide?
N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide has a molecular weight of 392.93 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide is sourced from PubChem (CID 90232060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).