3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide

C26H31N3O3S — CID 3058124

IUPAC3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide
SMILESCN1C[C@H](CC(C(=O)NCc2ccccc2)S(C)(=O)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C26H31N3O3S/c1-29-16-18(11-21-20-9-6-10-22-25(20)19(15-27-22)13-23(21)29)12-24(33(2,31)32)26(30)28-14-17-7-4-3-5-8-17/h3-10,15,18,21,23-24,27H,11-14,16H2,1-2H3,(H,28,30)/t18-,21?,23+,24?/m0/s1
InChIKeyYEGPEFJMNJZVOR-QZPWXEBDSA-N
MW465.62 g/mol
LogP3.25
Rot. Bonds6

About 3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide

3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide (PubChem CID 3058124) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide
PubChem CID3058124
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide
SMILESCN1C[C@H](CC(C(=O)NCc2ccccc2)S(C)(=O)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C26H31N3O3S/c1-29-16-18(11-21-20-9-6-10-22-25(20)19(15-27-22)13-23(21)29)12-24(33(2,31)32)26(30)28-14-17-7-4-3-5-8-17/h3-10,15,18,21,23-24,27H,11-14,16H2,1-2H3,(H,28,30)/t18-,21?,23+,24?/m0/s1
InChIKeyYEGPEFJMNJZVOR-QZPWXEBDSA-N
XLogP3.25
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide?
The IUPAC name of 3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide (CID 3058124) is 3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide.
What is the SMILES notation for 3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide?
The canonical SMILES for 3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide is CN1C[C@H](CC(C(=O)NCc2ccccc2)S(C)(=O)=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide?
The InChIKey is YEGPEFJMNJZVOR-QZPWXEBDSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-29-16-18(11-21-20-9-6-10-22-25(20)19(15-27-22)13-23(21)29)12-24(33(2,31)32)26(30)28-14-17-7-4-3-5-8-17/h3-10,15,18,21,23-24,27H,11-14,16H2,1-2H3,(H,28,30)/t18-,21?,23+,24?/m0/s1.
What are the key properties of 3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide?
3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide has a molecular weight of 465.62 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 3058124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).