N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide

C25H36N4O4S — CID 57397985

IUPACN-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide
SMILESCCNS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C25H36N4O4S/c1-3-26-34(31,32)29-23-5-4-19(25(30)27-11-6-18(2)7-12-27)16-21(23)22-17-28(13-8-24(22)29)20-9-14-33-15-10-20/h4-5,16,18,20,26H,3,6-15,17H2,1-2H3
InChIKeyJNRJINSDQQDNSH-UHFFFAOYSA-N
MW488.65 g/mol
LogP2.75
Rot. Bonds5

About N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide

N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide (PubChem CID 57397985) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide.

Molecular Properties

Compound NameN-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide
PubChem CID57397985
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC NameN-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide
SMILESCCNS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C25H36N4O4S/c1-3-26-34(31,32)29-23-5-4-19(25(30)27-11-6-18(2)7-12-27)16-21(23)22-17-28(13-8-24(22)29)20-9-14-33-15-10-20/h4-5,16,18,20,26H,3,6-15,17H2,1-2H3
InChIKeyJNRJINSDQQDNSH-UHFFFAOYSA-N
XLogP2.75
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide?
The IUPAC name of N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide (CID 57397985) is N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide.
What is the SMILES notation for N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide?
The canonical SMILES for N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide is CCNS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2.
What is the InChIKey of N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide?
The InChIKey is JNRJINSDQQDNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-3-26-34(31,32)29-23-5-4-19(25(30)27-11-6-18(2)7-12-27)16-21(23)22-17-28(13-8-24(22)29)20-9-14-33-15-10-20/h4-5,16,18,20,26H,3,6-15,17H2,1-2H3.
What are the key properties of N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide?
N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide has a molecular weight of 488.65 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-8-(4-methylpiperidine-1-carbonyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide is sourced from PubChem (CID 57397985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).