2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C25H25N3O5S — CID 3916547

IUPAC2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H25N3O5S/c1-17-3-12-24-22(15-17)23-16-26(2)14-13-25(23)27(24)34(31,32)21-10-8-20(9-11-21)33-19-6-4-18(5-7-19)28(29)30/h3-12,15,23,25H,13-14,16H2,1-2H3
InChIKeyRXNRGZURASBQFP-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.69
Rot. Bonds5

About 2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 3916547) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID3916547
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H25N3O5S/c1-17-3-12-24-22(15-17)23-16-26(2)14-13-25(23)27(24)34(31,32)21-10-8-20(9-11-21)33-19-6-4-18(5-7-19)28(29)30/h3-12,15,23,25H,13-14,16H2,1-2H3
InChIKeyRXNRGZURASBQFP-UHFFFAOYSA-N
XLogP4.69
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 3916547) is 2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is RXNRGZURASBQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-17-3-12-24-22(15-17)23-16-26(2)14-13-25(23)27(24)34(31,32)21-10-8-20(9-11-21)33-19-6-4-18(5-7-19)28(29)30/h3-12,15,23,25H,13-14,16H2,1-2H3.
What are the key properties of 2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 479.56 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 3916547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).