1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone

C25H31N3O5S — CID 6362006

IUPAC1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H31N3O5S/c1-18-3-8-23-21(15-18)22-16-26(2)10-9-24(22)28(23)25(29)17-33-19-4-6-20(7-5-19)34(30,31)27-11-13-32-14-12-27/h3-8,15,22,24H,9-14,16-17H2,1-2H3/t22-,24+/m0/s1
InChIKeyKJDYUNZWUHTWMX-LADGPHEKSA-N
MW485.61 g/mol
LogP2.23
Rot. Bonds5

About 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone

1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone (PubChem CID 6362006) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
PubChem CID6362006
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H31N3O5S/c1-18-3-8-23-21(15-18)22-16-26(2)10-9-24(22)28(23)25(29)17-33-19-4-6-20(7-5-19)34(30,31)27-11-13-32-14-12-27/h3-8,15,22,24H,9-14,16-17H2,1-2H3/t22-,24+/m0/s1
InChIKeyKJDYUNZWUHTWMX-LADGPHEKSA-N
XLogP2.23
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone with MolForge

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Related Compounds

1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 2998310
N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 92535115
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-morpholin-4-ylethanone
CID 51656410
N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide
CID 2355046
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 23881315
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9331117
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9333015
1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 7741281
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 55578358
1-(2,5-dimethylthiophen-3-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9332969

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone?
The IUPAC name of 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone (CID 6362006) is 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone is Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone?
The InChIKey is KJDYUNZWUHTWMX-LADGPHEKSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-18-3-8-23-21(15-18)22-16-26(2)10-9-24(22)28(23)25(29)17-33-19-4-6-20(7-5-19)34(30,31)27-11-13-32-14-12-27/h3-8,15,22,24H,9-14,16-17H2,1-2H3/t22-,24+/m0/s1.
What are the key properties of 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone?
1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone has a molecular weight of 485.61 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone is sourced from PubChem (CID 6362006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).