1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone

C22H31ClN4O3 — CID 71472467

IUPAC1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)[C@@H](C(=O)N2CCOCC2)CN1
InChIInChI=1S/C22H31ClN4O3/c1-15-12-26(19(11-24-15)21(29)25-6-8-30-9-7-25)13-20(28)27-14-22(2,3)17-5-4-16(23)10-18(17)27/h4-5,10,15,19,24H,6-9,11-14H2,1-3H3/t15-,19-/m1/s1
InChIKeyYQWSAZNLFASMBH-DNVCBOLYSA-N
MW434.97 g/mol
LogP1.49
Rot. Bonds3

About 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone

1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone (PubChem CID 71472467) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
PubChem CID71472467
Molecular FormulaC22H31ClN4O3
Molecular Weight434.97 g/mol
Exact Mass434.21
IUPAC Name1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)[C@@H](C(=O)N2CCOCC2)CN1
InChIInChI=1S/C22H31ClN4O3/c1-15-12-26(19(11-24-15)21(29)25-6-8-30-9-7-25)13-20(28)27-14-22(2,3)17-5-4-16(23)10-18(17)27/h4-5,10,15,19,24H,6-9,11-14H2,1-3H3/t15-,19-/m1/s1
InChIKeyYQWSAZNLFASMBH-DNVCBOLYSA-N
XLogP1.49
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone (CID 71472467) is 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)[C@@H](C(=O)N2CCOCC2)CN1.
What is the InChIKey of 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is YQWSAZNLFASMBH-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H31ClN4O3/c1-15-12-26(19(11-24-15)21(29)25-6-8-30-9-7-25)13-20(28)27-14-22(2,3)17-5-4-16(23)10-18(17)27/h4-5,10,15,19,24H,6-9,11-14H2,1-3H3/t15-,19-/m1/s1.
What are the key properties of 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone?
1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 434.97 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-[(2R,5R)-5-methyl-2-(morpholine-4-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71472467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).