13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one

C29H27ClN2O — CID 139222565

IUPAC13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one
SMILESCCn1c2ccccc2c2c3c(ccc21)NC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1Cl
InChIInChI=1S/C29H27ClN2O/c1-4-32-22-12-8-6-10-18(22)25-23(32)14-13-20-28(25)26(17-9-5-7-11-19(17)30)27-21(31-20)15-29(2,3)16-24(27)33/h5-14,26,31H,4,15-16H2,1-3H3
InChIKeyHOAHEEPJCIPWGK-UHFFFAOYSA-N
MW455.00 g/mol
LogP7.67
Rot. Bonds2

About 13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one

13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one (PubChem CID 139222565) has the molecular formula C29H27ClN2O and a molecular weight of 455.00 g/mol. Its IUPAC name is 13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one.

Molecular Properties

Compound Name13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one
PubChem CID139222565
Molecular FormulaC29H27ClN2O
Molecular Weight455.00 g/mol
Exact Mass454.18
IUPAC Name13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one
SMILESCCn1c2ccccc2c2c3c(ccc21)NC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1Cl
InChIInChI=1S/C29H27ClN2O/c1-4-32-22-12-8-6-10-18(22)25-23(32)14-13-20-28(25)26(17-9-5-7-11-19(17)30)27-21(31-20)15-29(2,3)16-24(27)33/h5-14,26,31H,4,15-16H2,1-3H3
InChIKeyHOAHEEPJCIPWGK-UHFFFAOYSA-N
XLogP7.67
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one with MolForge

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Related Compounds

20-(2-bromophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one
CID 139237577
20-(3,4-dichlorophenyl)-9-ethyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(13),2(10),3,5,7,11,15(19)-heptaen-18-one
CID 139237578
(12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1283034
14-(4-chlorophenyl)-10-ethyl-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one
CID 139222574
(12R)-9,9-dimethyl-12-naphthalen-1-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 7231056
10-ethyl-14-(4-fluorophenyl)-18,18-dimethyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20)-heptaen-16-one
CID 139222581
(4R)-4-(2-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136728446
ethyl 4-(2-chlorophenyl)-3,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylate
CID 11840251
2-butan-2-ylsulfanyl-5-(2-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
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9-(2-chlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-3H-furo[3,4-b]quinoline-1,8-dione;ethane
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9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane
CID 169270874
9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 2945972

Frequently Asked Questions

What is the IUPAC name of 13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one?
The IUPAC name of 13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one (CID 139222565) is 13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one.
What is the SMILES notation for 13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one?
The canonical SMILES for 13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one is CCn1c2ccccc2c2c3c(ccc21)NC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1Cl.
What is the InChIKey of 13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one?
The InChIKey is HOAHEEPJCIPWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O/c1-4-32-22-12-8-6-10-18(22)25-23(32)14-13-20-28(25)26(17-9-5-7-11-19(17)30)27-21(31-20)15-29(2,3)16-24(27)33/h5-14,26,31H,4,15-16H2,1-3H3.
What are the key properties of 13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one?
13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one has a molecular weight of 455.00 g/mol, XLogP of 7.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-chlorophenyl)-8-ethyl-3,3-dimethyl-2,4,5,13-tetrahydroindolo[3,2-a]acridin-1-one is sourced from PubChem (CID 139222565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).