5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one

C36H40N8O2 — CID 159661590

IUPAC5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(CC2CC2)c2cc(N)c(N)cc21.CC1(C)C(=O)N(CC2CC2)c2cc3nc(-c4n[nH]c5ccccc45)[nH]c3cc21
InChIInChI=1S/C22H21N5O.C14H19N3O/c1-22(2)14-9-16-17(10-18(14)27(21(22)28)11-12-7-8-12)24-20(23-16)19-13-5-3-4-6-15(13)25-26-19;1-14(2)9-5-10(15)11(16)6-12(9)17(13(14)18)7-8-3-4-8/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,24)(H,25,26);5-6,8H,3-4,7,15-16H2,1-2H3
InChIKeyMSWKBPBJHOJGPP-UHFFFAOYSA-N
MW616.77 g/mol
LogP6.03
Rot. Bonds5

About 5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one

5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one (PubChem CID 159661590) has the molecular formula C36H40N8O2 and a molecular weight of 616.77 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one
PubChem CID159661590
Molecular FormulaC36H40N8O2
Molecular Weight616.77 g/mol
Exact Mass616.33
IUPAC Name5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(CC2CC2)c2cc(N)c(N)cc21.CC1(C)C(=O)N(CC2CC2)c2cc3nc(-c4n[nH]c5ccccc45)[nH]c3cc21
InChIInChI=1S/C22H21N5O.C14H19N3O/c1-22(2)14-9-16-17(10-18(14)27(21(22)28)11-12-7-8-12)24-20(23-16)19-13-5-3-4-6-15(13)25-26-19;1-14(2)9-5-10(15)11(16)6-12(9)17(13(14)18)7-8-3-4-8/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,24)(H,25,26);5-6,8H,3-4,7,15-16H2,1-2H3
InChIKeyMSWKBPBJHOJGPP-UHFFFAOYSA-N
XLogP6.03
TPSA150.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one?
The IUPAC name of 5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one (CID 159661590) is 5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one.
What is the SMILES notation for 5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one?
The canonical SMILES for 5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one is CC1(C)C(=O)N(CC2CC2)c2cc(N)c(N)cc21.CC1(C)C(=O)N(CC2CC2)c2cc3nc(-c4n[nH]c5ccccc45)[nH]c3cc21.
What is the InChIKey of 5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one?
The InChIKey is MSWKBPBJHOJGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O.C14H19N3O/c1-22(2)14-9-16-17(10-18(14)27(21(22)28)11-12-7-8-12)24-20(23-16)19-13-5-3-4-6-15(13)25-26-19;1-14(2)9-5-10(15)11(16)6-12(9)17(13(14)18)7-8-3-4-8/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,24)(H,25,26);5-6,8H,3-4,7,15-16H2,1-2H3.
What are the key properties of 5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one?
5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one has a molecular weight of 616.77 g/mol, XLogP of 6.03, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-2-(1H-indazol-3-yl)-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one;5,6-diamino-1-(cyclopropylmethyl)-3,3-dimethylindol-2-one is sourced from PubChem (CID 159661590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).