N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide

C21H21N5O3 — CID 71883752

IUPACN-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide
SMILESCC(C)(C)n1c(NC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)nc2ccccc21
InChIInChI=1S/C21H21N5O3/c1-21(2,3)25-18-7-5-4-6-16(18)22-20(25)23-19(27)13-24-11-10-14-12-15(26(28)29)8-9-17(14)24/h4-12H,13H2,1-3H3,(H,22,23,27)
InChIKeyXRISSNOGRQXNEF-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.29
Rot. Bonds4

About N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide

N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide (PubChem CID 71883752) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide
PubChem CID71883752
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide
SMILESCC(C)(C)n1c(NC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)nc2ccccc21
InChIInChI=1S/C21H21N5O3/c1-21(2,3)25-18-7-5-4-6-16(18)22-20(25)23-19(27)13-24-11-10-14-12-15(26(28)29)8-9-17(14)24/h4-12H,13H2,1-3H3,(H,22,23,27)
InChIKeyXRISSNOGRQXNEF-UHFFFAOYSA-N
XLogP4.29
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
N-(2-methylbutan-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 115596181
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 56510222
(2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide
CID 94820065
[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid
CID 11121605
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
2-(5-nitroindol-1-yl)-N-(9H-xanthen-9-yl)acetamide
CID 56547425
N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide
CID 52531647
N-(1-tert-butylbenzimidazol-2-yl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 51093639
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone
CID 94820383
N-(1-tert-butylbenzimidazol-2-yl)-4,4-dimethylpent-2-enamide
CID 72689962

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide?
The IUPAC name of N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide (CID 71883752) is N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide.
What is the SMILES notation for N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide?
The canonical SMILES for N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide is CC(C)(C)n1c(NC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)nc2ccccc21.
What is the InChIKey of N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide?
The InChIKey is XRISSNOGRQXNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-21(2,3)25-18-7-5-4-6-16(18)22-20(25)23-19(27)13-24-11-10-14-12-15(26(28)29)8-9-17(14)24/h4-12H,13H2,1-3H3,(H,22,23,27).
What are the key properties of N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide?
N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide is sourced from PubChem (CID 71883752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).