(1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide

C20H24N4O2S — CID 97276849

IUPAC(1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1
InChIInChI=1S/C20H24N4O2S/c1-3-23(4-2)27(25,26)24-14-12-16-15-9-5-6-10-17(15)22-19(16)20(24)18-11-7-8-13-21-18/h5-11,13,20,22H,3-4,12,14H2,1-2H3/t20-/m1/s1
InChIKeySVVOLXCCERDUEM-HXUWFJFHSA-N
MW384.51 g/mol
LogP3.10
Rot. Bonds5

About (1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide

(1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide (PubChem CID 97276849) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is (1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide.

Molecular Properties

Compound Name(1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
PubChem CID97276849
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name(1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1
InChIInChI=1S/C20H24N4O2S/c1-3-23(4-2)27(25,26)24-14-12-16-15-9-5-6-10-17(15)22-19(16)20(24)18-11-7-8-13-21-18/h5-11,13,20,22H,3-4,12,14H2,1-2H3/t20-/m1/s1
InChIKeySVVOLXCCERDUEM-HXUWFJFHSA-N
XLogP3.10
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N,N-dimethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 97274432
N,N-diethyl-4-[(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)sulfonyl]benzenesulfonamide
CID 23820201
1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone
CID 42595864
(1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167105943
5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
CID 45168683
(2-methylsulfanyl-3-pyridinyl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45236875
1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 25274918
3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 25289535
2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 45177468
N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide
CID 45203532
(5-methyl-2-phenyl-1H-imidazol-4-yl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45213596
1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 91365347

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?
The IUPAC name of (1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide (CID 97276849) is (1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide.
What is the SMILES notation for (1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?
The canonical SMILES for (1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide is CCN(CC)S(=O)(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1.
What is the InChIKey of (1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?
The InChIKey is SVVOLXCCERDUEM-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-3-23(4-2)27(25,26)24-14-12-16-15-9-5-6-10-17(15)22-19(16)20(24)18-11-7-8-13-21-18/h5-11,13,20,22H,3-4,12,14H2,1-2H3/t20-/m1/s1.
What are the key properties of (1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide?
(1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide has a molecular weight of 384.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide is sourced from PubChem (CID 97276849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).