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

C29H26N2O5 — CID 91637538

IUPAC2-[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
SMILESCc1cc(=O)c(O)c(C(CC(=O)N2CCc3c([nH]c4ccccc34)C2)C2=Cc3ccccc3OC2)o1
InChIInChI=1S/C29H26N2O5/c1-17-12-25(32)28(34)29(36-17)22(19-13-18-6-2-5-9-26(18)35-16-19)14-27(33)31-11-10-21-20-7-3-4-8-23(20)30-24(21)15-31/h2-9,12-13,22,30,34H,10-11,14-16H2,1H3
InChIKeyRFRBOUJALVKEQS-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.67
Rot. Bonds4

About 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

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 (PubChem CID 91637538) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID91637538
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Name2-[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
SMILESCc1cc(=O)c(O)c(C(CC(=O)N2CCc3c([nH]c4ccccc34)C2)C2=Cc3ccccc3OC2)o1
InChIInChI=1S/C29H26N2O5/c1-17-12-25(32)28(34)29(36-17)22(19-13-18-6-2-5-9-26(18)35-16-19)14-27(33)31-11-10-21-20-7-3-4-8-23(20)30-24(21)15-31/h2-9,12-13,22,30,34H,10-11,14-16H2,1H3
InChIKeyRFRBOUJALVKEQS-UHFFFAOYSA-N
XLogP4.67
TPSA95.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-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
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-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one
CID 91636823
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-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-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
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
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(=O)c(O)c(C(CC(=O)N2CCc3c([nH]c4ccccc34)C2)C2=Cc3ccccc3OC2)o1.
What is the InChIKey of 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?
The InChIKey is RFRBOUJALVKEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-17-12-25(32)28(34)29(36-17)22(19-13-18-6-2-5-9-26(18)35-16-19)14-27(33)31-11-10-21-20-7-3-4-8-23(20)30-24(21)15-31/h2-9,12-13,22,30,34H,10-11,14-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 482.54 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91637538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).