N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide

C20H22ClN3O4S — CID 55931313

IUPACN-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)o1
InChIInChI=1S/C20H22ClN3O4S/c1-20(2,3)23-29(26,27)18-7-6-17(28-18)19(25)24-9-8-16-14(11-24)13-10-12(21)4-5-15(13)22-16/h4-7,10,22-23H,8-9,11H2,1-3H3
InChIKeyVGSAWKLUJXYUQM-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.69
Rot. Bonds3

About N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide

N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide (PubChem CID 55931313) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide
PubChem CID55931313
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC NameN-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)o1
InChIInChI=1S/C20H22ClN3O4S/c1-20(2,3)23-29(26,27)18-7-6-17(28-18)19(25)24-9-8-16-14(11-24)13-10-12(21)4-5-15(13)22-16/h4-7,10,22-23H,8-9,11H2,1-3H3
InChIKeyVGSAWKLUJXYUQM-UHFFFAOYSA-N
XLogP3.69
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
(5-bromofuran-2-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849945
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(imidazol-1-ylmethyl)furan-2-yl]methanone
CID 70741965
1-(9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)ethanone
CID 67357282
8-chloro-N-[3-(dimethylamino)-3-oxopropyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87038727
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55931181
9-chloro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole-2-carboxylic acid
CID 90294086
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 87036837
8-chloro-N-(1-pyridin-4-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 87037959
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 56889727
(5-bromofuran-2-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 42535435
(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[(2R)-oxolan-2-yl]methanone
CID 29134715

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide (CID 55931313) is N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)o1.
What is the InChIKey of N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide?
The InChIKey is VGSAWKLUJXYUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-20(2,3)23-29(26,27)18-7-6-17(28-18)19(25)24-9-8-16-14(11-24)13-10-12(21)4-5-15(13)22-16/h4-7,10,22-23H,8-9,11H2,1-3H3.
What are the key properties of N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide?
N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide has a molecular weight of 435.93 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)furan-2-sulfonamide is sourced from PubChem (CID 55931313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).