N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide

C21H23N3O5S — CID 6724386

IUPACN-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIInChI=1S/C21H23N3O5S/c1-29-14-6-8-15(9-7-14)30(27,28)23-20(13-25)21(26)24-11-10-17-16-4-2-3-5-18(16)22-19(17)12-24/h2-9,20,22-23,25H,10-13H2,1H3/t20-/m0/s1
InChIKeyNIJVXZMLEIXUSR-FQEVSTJZSA-N
MW429.50 g/mol
LogP1.40
Rot. Bonds6

About N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide

N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide (PubChem CID 6724386) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide
PubChem CID6724386
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)N2CCc3c([nH]c4ccccc34)C2)cc1
InChIInChI=1S/C21H23N3O5S/c1-29-14-6-8-15(9-7-14)30(27,28)23-20(13-25)21(26)24-11-10-17-16-4-2-3-5-18(16)22-19(17)12-24/h2-9,20,22-23,25H,10-13H2,1H3/t20-/m0/s1
InChIKeyNIJVXZMLEIXUSR-FQEVSTJZSA-N
XLogP1.40
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]benzenesulfonamide
CID 6667469
N-[(2S)-1-(azepan-1-yl)-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724353
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide
CID 4108774
2-(4-methoxyphenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 46603187
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 4108947
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688
N-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carboxamide
CID 23113593
N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]pyrazine-2-carboxamide
CID 3586130
2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide
CID 4227978
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 23706000
4-methoxy-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide
CID 110285725
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide (CID 6724386) is N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H](CO)C(=O)N2CCc3c([nH]c4ccccc34)C2)cc1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide?
The InChIKey is NIJVXZMLEIXUSR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-29-14-6-8-15(9-7-14)30(27,28)23-20(13-25)21(26)24-11-10-17-16-4-2-3-5-18(16)22-19(17)12-24/h2-9,20,22-23,25H,10-13H2,1H3/t20-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide?
N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide has a molecular weight of 429.50 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 6724386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).