3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one

C21H18N2O3 — CID 42934976

IUPAC3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OC(C(=O)N2CCc3[nH]c4ccccc4c3C2)Cc2ccccc21
InChIInChI=1S/C21H18N2O3/c24-20(19-11-13-5-1-2-6-14(13)21(25)26-19)23-10-9-18-16(12-23)15-7-3-4-8-17(15)22-18/h1-8,19,22H,9-12H2
InChIKeyYCWKGOXSERVYPK-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.83
Rot. Bonds1

About 3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one

3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one (PubChem CID 42934976) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one
PubChem CID42934976
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OC(C(=O)N2CCc3[nH]c4ccccc4c3C2)Cc2ccccc21
InChIInChI=1S/C21H18N2O3/c24-20(19-11-13-5-1-2-6-14(13)21(25)26-19)23-10-9-18-16(12-23)15-7-3-4-8-17(15)22-18/h1-8,19,22H,9-12H2
InChIKeyYCWKGOXSERVYPK-UHFFFAOYSA-N
XLogP2.83
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 59626459
(4R,5R)-1-methyl-5-phenyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-2-one
CID 96544197
morpholin-4-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 34675984
(5S)-1-cyclopentyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)piperidin-2-one
CID 26318760
[(5S)-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 97017480
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
[(2S)-1-methylsulfonylpiperidin-2-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 51649026
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 55615872
2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 55572930
[(4R)-2,2-dimethyloxan-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 7094073
3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43055458

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one (CID 42934976) is 3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one is O=C1OC(C(=O)N2CCc3[nH]c4ccccc4c3C2)Cc2ccccc21.
What is the InChIKey of 3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one?
The InChIKey is YCWKGOXSERVYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-20(19-11-13-5-1-2-6-14(13)21(25)26-19)23-10-9-18-16(12-23)15-7-3-4-8-17(15)22-18/h1-8,19,22H,9-12H2.
What are the key properties of 3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one?
3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one has a molecular weight of 346.39 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 42934976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).