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

C30H35N3O5S — CID 92535115

IUPACN-[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
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@H]4CN(C)CC[C@H]43)cc2)cc1
InChIInChI=1S/C30H35N3O5S/c1-5-37-23-11-13-25(14-12-23)39(35,36)32(4)22-7-9-24(10-8-22)38-20-30(34)33-28-15-6-21(2)18-26(28)27-19-31(3)17-16-29(27)33/h6-15,18,27,29H,5,16-17,19-20H2,1-4H3/t27-,29-/m1/s1
InChIKeyGTPVVSLQHUGVDB-XRKRLSELSA-N
MW549.69 g/mol
LogP4.43
Rot. Bonds8

About 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

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 (PubChem CID 92535115) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID92535115
Molecular FormulaC30H35N3O5S
Molecular Weight549.69 g/mol
Exact Mass549.23
IUPAC NameN-[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
SMILESCCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@H]4CN(C)CC[C@H]43)cc2)cc1
InChIInChI=1S/C30H35N3O5S/c1-5-37-23-11-13-25(14-12-23)39(35,36)32(4)22-7-9-24(10-8-22)38-20-30(34)33-28-15-6-21(2)18-26(28)27-19-31(3)17-16-29(27)33/h6-15,18,27,29H,5,16-17,19-20H2,1-4H3/t27-,29-/m1/s1
InChIKeyGTPVVSLQHUGVDB-XRKRLSELSA-N
XLogP4.43
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.69
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
N,4-dimethyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 17247239
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one
CID 23276121
1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one
CID 10366424
3-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-oxopropanenitrile
CID 125420413
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-piperidin-1-ylethanone
CID 3346113
3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 4069356
N,4-dimethyl-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]benzenesulfonamide
CID 1190688
N-(1-cyclopropylethyl)-N-methyl-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 24658411

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3c4ccc(C)cc4[C@H]4CN(C)CC[C@H]43)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is GTPVVSLQHUGVDB-XRKRLSELSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-5-37-23-11-13-25(14-12-23)39(35,36)32(4)22-7-9-24(10-8-22)38-20-30(34)33-28-15-6-21(2)18-26(28)27-19-31(3)17-16-29(27)33/h6-15,18,27,29H,5,16-17,19-20H2,1-4H3/t27-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.69 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92535115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).