2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C29H35ClN4O3 — CID 124989240

IUPAC2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)c3cn(C)c4ccccc34)C2)CC1
InChIInChI=1S/C29H35ClN4O3/c1-31-14-16-33(17-15-31)27(35)18-29(21-37-23-10-8-22(30)9-11-23)12-5-13-34(20-29)28(36)25-19-32(2)26-7-4-3-6-24(25)26/h3-4,6-11,19H,5,12-18,20-21H2,1-2H3/t29-/m0/s1
InChIKeyOTABXGGNNIHZQW-LJAQVGFWSA-N
MW523.08 g/mol
LogP4.30
Rot. Bonds6

About 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 124989240) has the molecular formula C29H35ClN4O3 and a molecular weight of 523.08 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID124989240
Molecular FormulaC29H35ClN4O3
Molecular Weight523.08 g/mol
Exact Mass522.24
IUPAC Name2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)c3cn(C)c4ccccc34)C2)CC1
InChIInChI=1S/C29H35ClN4O3/c1-31-14-16-33(17-15-31)27(35)18-29(21-37-23-10-8-22(30)9-11-23)12-5-13-34(20-29)28(36)25-19-32(2)26-7-4-3-6-24(25)26/h3-4,6-11,19H,5,12-18,20-21H2,1-2H3/t29-/m0/s1
InChIKeyOTABXGGNNIHZQW-LJAQVGFWSA-N
XLogP4.30
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.08
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080756
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2-fluorobenzoyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125025759
2-[1-(2-fluorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081498
2-[1-(2-chloropyridine-3-carbonyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081518
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
2-(2-bromophenyl)-1-[(3R)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]ethanone
CID 124965587
2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125017426
2-[(3R)-1-benzoyl-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124946304
1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 125005724
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082071
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124980872

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 124989240) is 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)c3cn(C)c4ccccc34)C2)CC1.
What is the InChIKey of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OTABXGGNNIHZQW-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35ClN4O3/c1-31-14-16-33(17-15-31)27(35)18-29(21-37-23-10-8-22(30)9-11-23)12-5-13-34(20-29)28(36)25-19-32(2)26-7-4-3-6-24(25)26/h3-4,6-11,19H,5,12-18,20-21H2,1-2H3/t29-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 523.08 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 124989240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).