(3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one

C24H29N3O2 — CID 95557356

IUPAC(3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one
SMILESCN1C(=O)[C@@](CCC(=O)N2CCCNCC2)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C24H29N3O2/c1-26-21-11-6-5-10-20(21)24(23(26)29,18-19-8-3-2-4-9-19)13-12-22(28)27-16-7-14-25-15-17-27/h2-6,8-11,25H,7,12-18H2,1H3/t24-/m0/s1
InChIKeyAVPAHXAAHPBPEX-DEOSSOPVSA-N
MW391.52 g/mol
LogP2.75
Rot. Bonds5

About (3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one

(3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one (PubChem CID 95557356) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one
PubChem CID95557356
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one
SMILESCN1C(=O)[C@@](CCC(=O)N2CCCNCC2)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C24H29N3O2/c1-26-21-11-6-5-10-20(21)24(23(26)29,18-19-8-3-2-4-9-19)13-12-22(28)27-16-7-14-25-15-17-27/h2-6,8-11,25H,7,12-18H2,1H3/t24-/m0/s1
InChIKeyAVPAHXAAHPBPEX-DEOSSOPVSA-N
XLogP2.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-3-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-1-methylindol-2-one
CID 56878785
(3R)-3-benzyl-1-methyl-3-[3-(1,4-oxazepan-4-yl)-3-oxopropyl]indol-2-one
CID 95528086
3-benzyl-1-methyl-3-(2-oxo-2-piperazin-1-ylethyl)indol-2-one;hydrochloride
CID 154892331
(3R)-3-benzyl-1-methyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]indol-2-one
CID 95402504
3-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N,N-dimethylpropanamide
CID 95554037
3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1-ethylcyclopropyl)propanamide
CID 56878244
2-[3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]propanoylamino]acetic acid
CID 95563683
3-[(3R)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(2-hydroxyethyl)propanamide
CID 95563592
(3R)-3-benzyl-1-methyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]indol-2-one
CID 95502874
3-benzyl-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]-1-methylindol-2-one
CID 56866029
3-[(3S)-3-benzyl-1-methyl-2-oxoindol-3-yl]-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 95558736
(3R)-3-benzyl-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-methylindol-2-one
CID 95445255

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one?
The IUPAC name of (3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one (CID 95557356) is (3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one.
What is the SMILES notation for (3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one?
The canonical SMILES for (3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one is CN1C(=O)[C@@](CCC(=O)N2CCCNCC2)(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one?
The InChIKey is AVPAHXAAHPBPEX-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-26-21-11-6-5-10-20(21)24(23(26)29,18-19-8-3-2-4-9-19)13-12-22(28)27-16-7-14-25-15-17-27/h2-6,8-11,25H,7,12-18H2,1H3/t24-/m0/s1.
What are the key properties of (3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one?
(3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one has a molecular weight of 391.52 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-3-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-1-methylindol-2-one is sourced from PubChem (CID 95557356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).