7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol

C20H23N3O5 — CID 2882285

IUPAC7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
SMILESCOc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CNCCCO)c32)cc1
InChIInChI=1S/C20H23N3O5/c1-13-19(23(26)27)16-8-9-18(25)17(12-21-10-3-11-24)20(16)22(13)14-4-6-15(28-2)7-5-14/h4-9,21,24-25H,3,10-12H2,1-2H3
InChIKeyWGRMFPXFECGWNR-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.03
Rot. Bonds8

About 7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol

7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol (PubChem CID 2882285) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol.

Molecular Properties

Compound Name7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
PubChem CID2882285
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
SMILESCOc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CNCCCO)c32)cc1
InChIInChI=1S/C20H23N3O5/c1-13-19(23(26)27)16-8-9-18(25)17(12-21-10-3-11-24)20(16)22(13)14-4-6-15(28-2)7-5-14/h4-9,21,24-25H,3,10-12H2,1-2H3
InChIKeyWGRMFPXFECGWNR-UHFFFAOYSA-N
XLogP3.03
TPSA109.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
CID 56697350
[6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate
CID 2265299
2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
CID 82679278
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine
CID 50850628
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
(4-methoxyphenyl)methanol;nitric acid
CID 71402449
2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol
CID 106840604
1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrole-2,5-diol
CID 91899191
1,3-bis[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
CID 87725856
3-[(2-chloro-4-methoxyphenyl)methylamino]propan-1-ol
CID 115216842
N-[[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63173161

Frequently Asked Questions

What is the IUPAC name of 7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol?
The IUPAC name of 7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol (CID 2882285) is 7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol.
What is the SMILES notation for 7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol?
The canonical SMILES for 7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol is COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CNCCCO)c32)cc1.
What is the InChIKey of 7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol?
The InChIKey is WGRMFPXFECGWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13-19(23(26)27)16-8-9-18(25)17(12-21-10-3-11-24)20(16)22(13)14-4-6-15(28-2)7-5-14/h4-9,21,24-25H,3,10-12H2,1-2H3.
What are the key properties of 7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol?
7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol has a molecular weight of 385.42 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol is sourced from PubChem (CID 2882285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).