[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone

C27H33ClN4O2 — CID 69149739

IUPAC[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone
SMILESCOc1cccc2c(C)c(C(=O)N3CC4CN(CCCNc5ccc(C)c(Cl)c5)CC4C3)[nH]c12
InChIInChI=1S/C27H33ClN4O2/c1-17-8-9-21(12-23(17)28)29-10-5-11-31-13-19-15-32(16-20(19)14-31)27(33)25-18(2)22-6-4-7-24(34-3)26(22)30-25/h4,6-9,12,19-20,29-30H,5,10-11,13-16H2,1-3H3
InChIKeyHHJPEOWQXYJXEK-UHFFFAOYSA-N
MW481.04 g/mol
LogP4.95
Rot. Bonds7

About [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone

[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone (PubChem CID 69149739) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone
PubChem CID69149739
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC Name[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone
SMILESCOc1cccc2c(C)c(C(=O)N3CC4CN(CCCNc5ccc(C)c(Cl)c5)CC4C3)[nH]c12
InChIInChI=1S/C27H33ClN4O2/c1-17-8-9-21(12-23(17)28)29-10-5-11-31-13-19-15-32(16-20(19)14-31)27(33)25-18(2)22-6-4-7-24(34-3)26(22)30-25/h4,6-9,12,19-20,29-30H,5,10-11,13-16H2,1-3H3
InChIKeyHHJPEOWQXYJXEK-UHFFFAOYSA-N
XLogP4.95
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone
CID 69147489
1-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 58945958
(2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 69149503
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)phenyl]methanone
CID 69147302
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 69148702
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 69149218
2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile
CID 69148434
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 69146191
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69146912
N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline
CID 68581950
N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline
CID 69148663
[2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 69262519

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone?
The IUPAC name of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone (CID 69149739) is [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone?
The canonical SMILES for [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone is COc1cccc2c(C)c(C(=O)N3CC4CN(CCCNc5ccc(C)c(Cl)c5)CC4C3)[nH]c12.
What is the InChIKey of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone?
The InChIKey is HHJPEOWQXYJXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-17-8-9-21(12-23(17)28)29-10-5-11-31-13-19-15-32(16-20(19)14-31)27(33)25-18(2)22-6-4-7-24(34-3)26(22)30-25/h4,6-9,12,19-20,29-30H,5,10-11,13-16H2,1-3H3.
What are the key properties of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone?
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone has a molecular weight of 481.04 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 69149739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).