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

C21H25N3O5 — CID 56697350

IUPAC7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
SMILESCCC(CO)NCc1c(O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(OC)cc3)c12
InChIInChI=1S/C21H25N3O5/c1-4-14(12-25)22-11-18-19(26)10-9-17-20(24(27)28)13(2)23(21(17)18)15-5-7-16(29-3)8-6-15/h5-10,14,22,25-26H,4,11-12H2,1-3H3
InChIKeyNSIVPQQSCYNBQR-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.42
Rot. Bonds8

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

7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol (PubChem CID 56697350) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol.

Molecular Properties

Compound Name7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
PubChem CID56697350
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
SMILESCCC(CO)NCc1c(O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(OC)cc3)c12
InChIInChI=1S/C21H25N3O5/c1-4-14(12-25)22-11-18-19(26)10-9-17-20(24(27)28)13(2)23(21(17)18)15-5-7-16(29-3)8-6-15/h5-10,14,22,25-26H,4,11-12H2,1-3H3
InChIKeyNSIVPQQSCYNBQR-UHFFFAOYSA-N
XLogP3.42
TPSA109.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[(3-hydroxypropylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
CID 2882285
[6-acetyloxy-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-7-yl]methyl acetate
CID 2265299
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
CID 65310161
(2S)-2-[(6-methoxynaphthalen-2-yl)methylamino]butan-1-ol
CID 28723100
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylamino]butan-1-ol
CID 110922607
2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]-6-methylpyridin-3-ol
CID 103924307
(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
2-[(2-methoxynaphthalen-1-yl)methylamino]butan-1-ol
CID 3160564
(2R)-2-[(4-methoxy-6-methyl-2-pyridinyl)methylamino]butan-1-ol
CID 103933123
2-[(hexan-3-ylamino)methyl]-4-methoxyphenol
CID 62118733
(4-methoxyphenyl)methanol;nitric acid
CID 71402449

Frequently Asked Questions

What is the IUPAC name of 7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol?
The IUPAC name of 7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol (CID 56697350) is 7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol.
What is the SMILES notation for 7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol?
The canonical SMILES for 7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol is CCC(CO)NCc1c(O)ccc2c([N+](=O)[O-])c(C)n(-c3ccc(OC)cc3)c12.
What is the InChIKey of 7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol?
The InChIKey is NSIVPQQSCYNBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-4-14(12-25)22-11-18-19(26)10-9-17-20(24(27)28)13(2)23(21(17)18)15-5-7-16(29-3)8-6-15/h5-10,14,22,25-26H,4,11-12H2,1-3H3.
What are the key properties of 7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol?
7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol has a molecular weight of 399.45 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-hydroxybutan-2-ylamino)methyl]-1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol is sourced from PubChem (CID 56697350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).