3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one

C23H15Cl2NO2 — CID 177395487

IUPAC3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one
SMILESO=C1OC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C23H15Cl2NO2/c24-16-9-5-14(6-10-16)23(15-7-11-17(25)12-8-15)13-19-18-3-1-2-4-20(18)26-21(19)22(27)28-23/h1-12,26H,13H2
InChIKeyRNKSGNNYGMZSPQ-UHFFFAOYSA-N
MW408.28 g/mol
LogP6.13
Rot. Bonds2

About 3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one

3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one (PubChem CID 177395487) has the molecular formula C23H15Cl2NO2 and a molecular weight of 408.28 g/mol. Its IUPAC name is 3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one.

Molecular Properties

Compound Name3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one
PubChem CID177395487
Molecular FormulaC23H15Cl2NO2
Molecular Weight408.28 g/mol
Exact Mass407.05
IUPAC Name3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one
SMILESO=C1OC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C23H15Cl2NO2/c24-16-9-5-14(6-10-16)23(15-7-11-17(25)12-8-15)13-19-18-3-1-2-4-20(18)26-21(19)22(27)28-23/h1-12,26H,13H2
InChIKeyRNKSGNNYGMZSPQ-UHFFFAOYSA-N
XLogP6.13
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.28
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11242982
(1R)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 770530
2-benzoyl-3-(4-chlorophenyl)-1H-quinolin-4-one
CID 132534397
3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 68743777
(4-chlorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013270
4-chloro-N-[(E)-2,3,4,9-tetrahydrocarbazol-1-ylideneamino]benzamide
CID 135849252
(4-chlorophenyl)-(1-hydroxy-9H-carbazol-2-yl)methanone
CID 139187068
3-[2-chloro-5-(4-chlorophenyl)phenyl]-4-hydroxy-1H-quinolin-2-one
CID 142207951
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
4-chloro-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
CID 84579356
3-[(4-chlorophenyl)methyl]-5H-[1,3]oxazolo[4,5-c]quinoline-2,4-dione
CID 10568171
10H-acridin-9-one
CID 22753806

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one?
The IUPAC name of 3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one (CID 177395487) is 3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one.
What is the SMILES notation for 3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one?
The canonical SMILES for 3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one is O=C1OC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)Cc2c1[nH]c1ccccc21.
What is the InChIKey of 3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one?
The InChIKey is RNKSGNNYGMZSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO2/c24-16-9-5-14(6-10-16)23(15-7-11-17(25)12-8-15)13-19-18-3-1-2-4-20(18)26-21(19)22(27)28-23/h1-12,26H,13H2.
What are the key properties of 3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one?
3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one has a molecular weight of 408.28 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-chlorophenyl)-4,9-dihydropyrano[3,4-b]indol-1-one is sourced from PubChem (CID 177395487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).