N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide

C23H22N6O4S — CID 11997405

IUPACN-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3[nH]c4c(c3c2)CN(c2ncc(C(=O)NO)cn2)CC4)c1
InChIInChI=1S/C23H22N6O4S/c1-34(32,33)28-17-4-2-3-14(9-17)15-5-6-20-18(10-15)19-13-29(8-7-21(19)26-20)23-24-11-16(12-25-23)22(30)27-31/h2-6,9-12,26,28,31H,7-8,13H2,1H3,(H,27,30)
InChIKeyPLGIOYWJGGHCIU-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.68
Rot. Bonds5

About N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide (PubChem CID 11997405) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide
PubChem CID11997405
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC NameN-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3[nH]c4c(c3c2)CN(c2ncc(C(=O)NO)cn2)CC4)c1
InChIInChI=1S/C23H22N6O4S/c1-34(32,33)28-17-4-2-3-14(9-17)15-5-6-20-18(10-15)19-13-29(8-7-21(19)26-20)23-24-11-16(12-25-23)22(30)27-31/h2-6,9-12,26,28,31H,7-8,13H2,1H3,(H,27,30)
InChIKeyPLGIOYWJGGHCIU-UHFFFAOYSA-N
XLogP2.68
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide (CID 11997405) is N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide is CS(=O)(=O)Nc1cccc(-c2ccc3[nH]c4c(c3c2)CN(c2ncc(C(=O)NO)cn2)CC4)c1.
What is the InChIKey of N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide?
The InChIKey is PLGIOYWJGGHCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-34(32,33)28-17-4-2-3-14(9-17)15-5-6-20-18(10-15)19-13-29(8-7-21(19)26-20)23-24-11-16(12-25-23)22(30)27-31/h2-6,9-12,26,28,31H,7-8,13H2,1H3,(H,27,30).
What are the key properties of N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[8-[3-(methanesulfonamido)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 11997405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).