N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide

C22H29N3O4S — CID 90991620

IUPACN-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
SMILESCn1c2c(c3cc(C(=O)NC4CCCS4(=O)=O)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C22H29N3O4S/c1-24-19-5-4-15(22(26)23-21-3-2-12-30(21,27)28)13-17(19)18-14-25(9-6-20(18)24)16-7-10-29-11-8-16/h4-5,13,16,21H,2-3,6-12,14H2,1H3,(H,23,26)
InChIKeyXSLDVPVPMQSFFH-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.98
Rot. Bonds3

About N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide

N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide (PubChem CID 90991620) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
PubChem CID90991620
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide
SMILESCn1c2c(c3cc(C(=O)NC4CCCS4(=O)=O)ccc31)CN(C1CCOCC1)CC2
InChIInChI=1S/C22H29N3O4S/c1-24-19-5-4-15(22(26)23-21-3-2-12-30(21,27)28)13-17(19)18-14-25(9-6-20(18)24)16-7-10-29-11-8-16/h4-5,13,16,21H,2-3,6-12,14H2,1H3,(H,23,26)
InChIKeyXSLDVPVPMQSFFH-UHFFFAOYSA-N
XLogP1.98
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide (CID 90991620) is N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide is Cn1c2c(c3cc(C(=O)NC4CCCS4(=O)=O)ccc31)CN(C1CCOCC1)CC2.
What is the InChIKey of N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
The InChIKey is XSLDVPVPMQSFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-24-19-5-4-15(22(26)23-21-3-2-12-30(21,27)28)13-17(19)18-14-25(9-6-20(18)24)16-7-10-29-11-8-16/h4-5,13,16,21H,2-3,6-12,14H2,1H3,(H,23,26).
What are the key properties of N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide?
N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-2-yl)-5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxamide is sourced from PubChem (CID 90991620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).