N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide

C27H27N3O3 — CID 50898669

IUPACN-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide
SMILESCOc1cccc(CN2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2)c1
InChIInChI=1S/C27H27N3O3/c1-33-22-6-4-5-20(15-22)16-29-14-13-26-24(18-29)23-7-2-3-8-25(23)30(26)17-19-9-11-21(12-10-19)27(31)28-32/h2-12,15,32H,13-14,16-18H2,1H3,(H,28,31)
InChIKeyUBEMSRXBHVFOPY-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.38
Rot. Bonds6

About N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide

N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide (PubChem CID 50898669) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide
PubChem CID50898669
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide
SMILESCOc1cccc(CN2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2)c1
InChIInChI=1S/C27H27N3O3/c1-33-22-6-4-5-20(15-22)16-29-14-13-26-24(18-29)23-7-2-3-8-25(23)30(26)17-19-9-11-21(12-10-19)27(31)28-32/h2-12,15,32H,13-14,16-18H2,1H3,(H,28,31)
InChIKeyUBEMSRXBHVFOPY-UHFFFAOYSA-N
XLogP4.38
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide (CID 50898669) is N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide is COc1cccc(CN2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2)c1.
What is the InChIKey of N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide?
The InChIKey is UBEMSRXBHVFOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-33-22-6-4-5-20(15-22)16-29-14-13-26-24(18-29)23-7-2-3-8-25(23)30(26)17-19-9-11-21(12-10-19)27(31)28-32/h2-12,15,32H,13-14,16-18H2,1H3,(H,28,31).
What are the key properties of N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide?
N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide has a molecular weight of 441.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]benzamide is sourced from PubChem (CID 50898669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).