1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine — IUPAC name, SMILES, InChIKey & properties

Name: 1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine

1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine (PubChem CID 157186752) has the molecular formula C111H131N19O2S and a molecular weight of 1795.47 g/mol. Its IUPAC name is 1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name	1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine
PubChem CID	157186752
Molecular Formula	C111H131N19O2S
Molecular Weight	1795.47 g/mol
Exact Mass	1794.05
IUPAC Name	1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine
SMILES	CC(C)c1[nH]nc2ccccc12.CC(C)c1coc2ccccc12.CC(C)c1csc2ccccc12.CC(C)n1c(=O)[nH]c2ccccc21.CC(C)n1ccc2cccnc21.CC(C)n1ccc2ccncc21.CC(C)n1ccc2cnccc21.CC(C)n1ccc2ncccc21.CC(C)n1cnc2ccccc21.CC(C)n1ncc2ccccc21.CC(C)n1nnc2ccccc21
InChI	InChI=1S/C11H12O.C11H12S.C10H12N2O.7C10H12N2.C9H11N3/c21-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)12-9-6-4-3-5-8(9)11-10(12)13;1-8(2)12-6-4-9-7-11-5-3-10(9)12;1-8(2)12-6-4-9-3-5-11-7-10(9)12;1-8(2)12-7-5-9-10(12)4-3-6-11-9;1-8(2)12-7-5-9-4-3-6-11-10(9)12;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)12-10-6-4-3-5-9(10)7-11-12;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-7(2)12-9-6-4-3-5-8(9)10-11-12/h23-8H,1-2H3;3-7H,1-2H3,(H,11,13);6*3-8H,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3
InChIKey	APFDSSOGTQEMQO-UHFFFAOYSA-N
XLogP	29.89
TPSA	217.24 Å²
H-Bond Donors	2
H-Bond Acceptors	20
Rotatable Bonds	11
Heavy Atoms	133
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.47
LogP ≤ 5	29.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Analyze 1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine?

The IUPAC name of 1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine (CID 157186752) is 1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine.

What is the SMILES notation for 1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine?

The canonical SMILES for 1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine is CC(C)c1[nH]nc2ccccc12.CC(C)c1coc2ccccc12.CC(C)c1csc2ccccc12.CC(C)n1c(=O)[nH]c2ccccc21.CC(C)n1ccc2cccnc21.CC(C)n1ccc2ccncc21.CC(C)n1ccc2cnccc21.CC(C)n1ccc2ncccc21.CC(C)n1cnc2ccccc21.CC(C)n1ncc2ccccc21.CC(C)n1nnc2ccccc21.

What is the InChIKey of 1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine?

The InChIKey is APFDSSOGTQEMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.C11H12S.C10H12N2O.7C10H12N2.C9H11N3/c2*1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)12-9-6-4-3-5-8(9)11-10(12)13;1-8(2)12-6-4-9-7-11-5-3-10(9)12;1-8(2)12-6-4-9-3-5-11-7-10(9)12;1-8(2)12-7-5-9-10(12)4-3-6-11-9;1-8(2)12-7-5-9-4-3-6-11-10(9)12;1-8(2)12-7-11-9-5-3-4-6-10(9)12;1-8(2)12-10-6-4-3-5-9(10)7-11-12;1-7(2)10-8-5-3-4-6-9(8)11-12-10;1-7(2)12-9-6-4-3-5-8(9)10-11-12/h2*3-8H,1-2H3;3-7H,1-2H3,(H,11,13);6*3-8H,1-2H3;3-7H,1-2H3,(H,11,12);3-7H,1-2H3.

What are the key properties of 1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine?

Where does this data come from?

All data for 1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazol-2-one;3-propan-2-yl-1-benzofuran;3-propan-2-yl-1-benzothiophene;1-propan-2-ylbenzotriazole;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;1-propan-2-ylpyrrolo[2,3-b]pyridine;1-propan-2-ylpyrrolo[3,2-b]pyridine;1-propan-2-ylpyrrolo[2,3-c]pyridine;1-propan-2-ylpyrrolo[3,2-c]pyridine is sourced from PubChem (CID 157186752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).