N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide

C21H22ClN3O4S — CID 46224756

IUPACN-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIInChI=1S/C21H22ClN3O4S/c1-30(28,29)23-9-7-19(27)25-10-8-16-17-12-14(22)5-6-18(17)24-20(16)21(25)13-3-2-4-15(26)11-13/h2-6,11-12,21,23-24,26H,7-10H2,1H3
InChIKeyFCDXJADWFQJHHH-UHFFFAOYSA-N
MW447.94 g/mol
LogP2.94
Rot. Bonds5

About N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide

N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide (PubChem CID 46224756) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide
PubChem CID46224756
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC NameN-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIInChI=1S/C21H22ClN3O4S/c1-30(28,29)23-9-7-19(27)25-10-8-16-17-12-14(22)5-6-18(17)24-20(16)21(25)13-3-2-4-15(26)11-13/h2-6,11-12,21,23-24,26H,7-10H2,1H3
InChIKeyFCDXJADWFQJHHH-UHFFFAOYSA-N
XLogP2.94
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide (CID 46224756) is N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide is CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1.
What is the InChIKey of N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide?
The InChIKey is FCDXJADWFQJHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-30(28,29)23-9-7-19(27)25-10-8-16-17-12-14(22)5-6-18(17)24-20(16)21(25)13-3-2-4-15(26)11-13/h2-6,11-12,21,23-24,26H,7-10H2,1H3.
What are the key properties of N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide?
N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide has a molecular weight of 447.94 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 46224756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).