3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole

C29H29N3O4S — CID 118196574

IUPAC3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H29N3O4S/c1-18-27(19(2)36-31-18)22-15-26-28(30-17-22)24-10-9-23(37(3,33)34)16-25(24)32(26)29(20-7-5-4-6-8-20)21-11-13-35-14-12-21/h4-10,15-17,21,29H,11-14H2,1-3H3
InChIKeyDZQZHGMHXYDREK-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.88
Rot. Bonds5

About 3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole

3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole (PubChem CID 118196574) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole
PubChem CID118196574
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Name3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H29N3O4S/c1-18-27(19(2)36-31-18)22-15-26-28(30-17-22)24-10-9-23(37(3,33)34)16-25(24)32(26)29(20-7-5-4-6-8-20)21-11-13-35-14-12-21/h4-10,15-17,21,29H,11-14H2,1-3H3
InChIKeyDZQZHGMHXYDREK-UHFFFAOYSA-N
XLogP5.88
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole (CID 118196574) is 3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole is Cc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole?
The InChIKey is DZQZHGMHXYDREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-18-27(19(2)36-31-18)22-15-26-28(30-17-22)24-10-9-23(37(3,33)34)16-25(24)32(26)29(20-7-5-4-6-8-20)21-11-13-35-14-12-21/h4-10,15-17,21,29H,11-14H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole?
3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole has a molecular weight of 515.64 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1,2-oxazole is sourced from PubChem (CID 118196574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).