(6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one

C25H27ClN2O2 — CID 162411373

IUPAC(6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
SMILESCOc1ccc(CN2c3ccccc3[C@]34CCN(CCCCl)C3=CC(=O)C[C@H]24)cc1
InChIInChI=1S/C25H27ClN2O2/c1-30-20-9-7-18(8-10-20)17-28-22-6-3-2-5-21(22)25-11-14-27(13-4-12-26)23(25)15-19(29)16-24(25)28/h2-3,5-10,15,24H,4,11-14,16-17H2,1H3/t24-,25+/m0/s1
InChIKeyPLHGPHKYLCHLCA-LOSJGSFVSA-N
MW422.96 g/mol
LogP4.51
Rot. Bonds6

About (6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one

(6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one (PubChem CID 162411373) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is (6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one.

Molecular Properties

Compound Name(6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
PubChem CID162411373
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name(6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
SMILESCOc1ccc(CN2c3ccccc3[C@]34CCN(CCCCl)C3=CC(=O)C[C@H]24)cc1
InChIInChI=1S/C25H27ClN2O2/c1-30-20-9-7-18(8-10-20)17-28-22-6-3-2-5-21(22)25-11-14-27(13-4-12-26)23(25)15-19(29)16-24(25)28/h2-3,5-10,15,24H,4,11-14,16-17H2,1H3/t24-,25+/m0/s1
InChIKeyPLHGPHKYLCHLCA-LOSJGSFVSA-N
XLogP4.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1'-[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1,8-naphthyridine-4,3'-indole]-2'-one
CID 122231206
(1S,2R)-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 102289299
(3aS,8bR)-4-[(4-methoxyphenyl)methyl]-2,3a-dihydro-1H-furo[2,3-b]indol-8b-ol
CID 101452309
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911
1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)piperazine
CID 791315
1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336787
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
dimethyl (7aR,12bS)-4-benzyl-8-[5-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]pentyl]-3-oxo-2,7a-dihydro-1H-indolo[2,3-d][1,8]naphthyridine-6,7-dicarboxylate
CID 54580420
2-(3-hydroxypropyl)-9-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70751868
(3aS,6aR)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91905961

Frequently Asked Questions

What is the IUPAC name of (6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one?
The IUPAC name of (6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one (CID 162411373) is (6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one.
What is the SMILES notation for (6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one?
The canonical SMILES for (6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one is COc1ccc(CN2c3ccccc3[C@]34CCN(CCCCl)C3=CC(=O)C[C@H]24)cc1.
What is the InChIKey of (6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one?
The InChIKey is PLHGPHKYLCHLCA-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-30-20-9-7-18(8-10-20)17-28-22-6-3-2-5-21(22)25-11-14-27(13-4-12-26)23(25)15-19(29)16-24(25)28/h2-3,5-10,15,24H,4,11-14,16-17H2,1H3/t24-,25+/m0/s1.
What are the key properties of (6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one?
(6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one has a molecular weight of 422.96 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,11bS)-3-(3-chloropropyl)-7-[(4-methoxyphenyl)methyl]-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one is sourced from PubChem (CID 162411373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).