1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline

C24H21N3O2 — CID 162399611

IUPAC1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cccc(CN2CCc3ccccc3C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C24H21N3O2/c28-27(29)19-8-5-6-17(14-19)16-26-13-12-18-7-1-2-9-20(18)24(26)22-15-25-23-11-4-3-10-21(22)23/h1-11,14-15,24-25H,12-13,16H2
InChIKeyHGDUDNJMAIJLTG-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.22
Rot. Bonds4

About 1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline

1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 162399611) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID162399611
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cccc(CN2CCc3ccccc3C2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C24H21N3O2/c28-27(29)19-8-5-6-17(14-19)16-26-13-12-18-7-1-2-9-20(18)24(26)22-15-25-23-11-4-3-10-21(22)23/h1-11,14-15,24-25H,12-13,16H2
InChIKeyHGDUDNJMAIJLTG-UHFFFAOYSA-N
XLogP5.22
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-methoxy-1H-indol-3-yl)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 132838842
(1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258653
(1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 134294091
1-(2-chlorophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032361
3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one
CID 141210999
methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 97219426
1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63459139
2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 28635818
(1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline
CID 6979598
3-[2-(1H-indol-3-yl)ethyl]-1-[(3-nitrophenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 46260230
2-[(3-nitrophenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845650
2-(1H-indol-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 47016880

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 162399611) is 1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1cccc(CN2CCc3ccccc3C2c2c[nH]c3ccccc23)c1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is HGDUDNJMAIJLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c28-27(29)19-8-5-6-17(14-19)16-26-13-12-18-7-1-2-9-20(18)24(26)22-15-25-23-11-4-3-10-21(22)23/h1-11,14-15,24-25H,12-13,16H2.
What are the key properties of 1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 383.45 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162399611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).