2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one

C36H35N9O4 — CID 70353968

IUPAC2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCC1C(=O)Nc2cc3nc(-c4ccc(N(C)C)cc4)[nH]c3cc21.CC1C(=O)Nc2cc3nc(-c4ccc([N+](=O)[O-])cc4N(C)C)[nH]c3cc21
InChIInChI=1S/C18H17N5O3.C18H18N4O/c1-9-12-7-14-15(8-13(12)21-18(9)24)20-17(19-14)11-5-4-10(23(25)26)6-16(11)22(2)3;1-10-13-8-15-16(9-14(13)21-18(10)23)20-17(19-15)11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H,19,20)(H,21,24);4-10H,1-3H3,(H,19,20)(H,21,23)
InChIKeyHANSBZLSKMCLDR-UHFFFAOYSA-N
MW657.74 g/mol
LogP6.61
Rot. Bonds5

About 2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one

2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 70353968) has the molecular formula C36H35N9O4 and a molecular weight of 657.74 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one
PubChem CID70353968
Molecular FormulaC36H35N9O4
Molecular Weight657.74 g/mol
Exact Mass657.28
IUPAC Name2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCC1C(=O)Nc2cc3nc(-c4ccc(N(C)C)cc4)[nH]c3cc21.CC1C(=O)Nc2cc3nc(-c4ccc([N+](=O)[O-])cc4N(C)C)[nH]c3cc21
InChIInChI=1S/C18H17N5O3.C18H18N4O/c1-9-12-7-14-15(8-13(12)21-18(9)24)20-17(19-14)11-5-4-10(23(25)26)6-16(11)22(2)3;1-10-13-8-15-16(9-14(13)21-18(10)23)20-17(19-15)11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H,19,20)(H,21,24);4-10H,1-3H3,(H,19,20)(H,21,23)
InChIKeyHANSBZLSKMCLDR-UHFFFAOYSA-N
XLogP6.61
TPSA165.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.74
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one (CID 70353968) is 2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one is CC1C(=O)Nc2cc3nc(-c4ccc(N(C)C)cc4)[nH]c3cc21.CC1C(=O)Nc2cc3nc(-c4ccc([N+](=O)[O-])cc4N(C)C)[nH]c3cc21.
What is the InChIKey of 2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is HANSBZLSKMCLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3.C18H18N4O/c1-9-12-7-14-15(8-13(12)21-18(9)24)20-17(19-14)11-5-4-10(23(25)26)6-16(11)22(2)3;1-10-13-8-15-16(9-14(13)21-18(10)23)20-17(19-15)11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H,19,20)(H,21,24);4-10H,1-3H3,(H,19,20)(H,21,23).
What are the key properties of 2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one?
2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 657.74 g/mol, XLogP of 6.61, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-4-nitrophenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;2-[4-(dimethylamino)phenyl]-7-methyl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 70353968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).