5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide

C27H30ClN5O3 — CID 137416143

IUPAC5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
SMILESCNC1(c2c(NC=O)c(Cl)cc3cc(C(=O)N(C)Cc4nc5ccccc5n4C)oc23)CCCCC1
InChIInChI=1S/C27H30ClN5O3/c1-29-27(11-7-4-8-12-27)23-24(30-16-34)18(28)13-17-14-21(36-25(17)23)26(35)32(2)15-22-31-19-9-5-6-10-20(19)33(22)3/h5-6,9-10,13-14,16,29H,4,7-8,11-12,15H2,1-3H3,(H,30,34)
InChIKeyAOVHQHPWVLEAHU-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.19
Rot. Bonds7

About 5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide

5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 137416143) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
PubChem CID137416143
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Name5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
SMILESCNC1(c2c(NC=O)c(Cl)cc3cc(C(=O)N(C)Cc4nc5ccccc5n4C)oc23)CCCCC1
InChIInChI=1S/C27H30ClN5O3/c1-29-27(11-7-4-8-12-27)23-24(30-16-34)18(28)13-17-14-21(36-25(17)23)26(35)32(2)15-22-31-19-9-5-6-10-20(19)33(22)3/h5-6,9-10,13-14,16,29H,4,7-8,11-12,15H2,1-3H3,(H,30,34)
InChIKeyAOVHQHPWVLEAHU-UHFFFAOYSA-N
XLogP5.19
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide (CID 137416143) is 5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide is CNC1(c2c(NC=O)c(Cl)cc3cc(C(=O)N(C)Cc4nc5ccccc5n4C)oc23)CCCCC1.
What is the InChIKey of 5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide?
The InChIKey is AOVHQHPWVLEAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-29-27(11-7-4-8-12-27)23-24(30-16-34)18(28)13-17-14-21(36-25(17)23)26(35)32(2)15-22-31-19-9-5-6-10-20(19)33(22)3/h5-6,9-10,13-14,16,29H,4,7-8,11-12,15H2,1-3H3,(H,30,34).
What are the key properties of 5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide?
5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 508.02 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-formamido-N-methyl-7-[1-(methylamino)cyclohexyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 137416143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).