2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one

C26H23ClN2O4 — CID 91638015

IUPAC2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(C(CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(Cl)cc2)o1
InChIInChI=1S/C26H23ClN2O4/c1-15-12-23(30)25(32)26(33-15)20(16-6-8-17(27)9-7-16)13-24(31)29-11-10-19-18-4-2-3-5-21(18)28-22(19)14-29/h2-9,12,20,28,32H,10-11,13-14H2,1H3
InChIKeyNRHSSOMRDAGKNE-UHFFFAOYSA-N
MW462.93 g/mol
LogP4.90
Rot. Bonds4

About 2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one

2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 91638015) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID91638015
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(C(CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(Cl)cc2)o1
InChIInChI=1S/C26H23ClN2O4/c1-15-12-23(30)25(32)26(33-15)20(16-6-8-17(27)9-7-16)13-24(31)29-11-10-19-18-4-2-3-5-21(18)28-22(19)14-29/h2-9,12,20,28,32H,10-11,13-14H2,1H3
InChIKeyNRHSSOMRDAGKNE-UHFFFAOYSA-N
XLogP4.90
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1R)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]benzoate
CID 99987308
3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-thiophen-3-ylpropyl]pyran-4-one
CID 91637604
3-hydroxy-6-methyl-2-[(1R)-1-[4-(2-methylprop-2-enoxy)phenyl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]pyran-4-one
CID 99990111
3-hydroxy-2-[(1S)-1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one
CID 99991795
3-hydroxy-2-[(1R)-1-(3-hydroxy-4-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one
CID 99990394
3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one
CID 91636823
3-hydroxy-2-[(1S)-1-(2-methoxyphenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methylpyran-4-one
CID 99994226
3-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-1H-quinolin-2-one
CID 99992215
2-[4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-2-methoxyphenoxy]acetic acid
CID 99997108
2-[1-(2H-chromen-3-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one
CID 91637538
3-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methoxychromen-4-one
CID 91638323
3-[(1S)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]chromen-4-one
CID 99997040

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one (CID 91638015) is 2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(C(CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is NRHSSOMRDAGKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-15-12-23(30)25(32)26(33-15)20(16-6-8-17(27)9-7-16)13-24(31)29-11-10-19-18-4-2-3-5-21(18)28-22(19)14-29/h2-9,12,20,28,32H,10-11,13-14H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one?
2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 462.93 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 91638015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).