N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide

C21H18ClN5O3 — CID 75452918

IUPACN-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide
SMILESO=C(CNC(=O)C1c2ccccc2C(=O)N1C1CC1)Nc1cc(Cl)cc2[nH]cnc12
InChIInChI=1S/C21H18ClN5O3/c22-11-7-15-18(25-10-24-15)16(8-11)26-17(28)9-23-20(29)19-13-3-1-2-4-14(13)21(30)27(19)12-5-6-12/h1-4,7-8,10,12,19H,5-6,9H2,(H,23,29)(H,24,25)(H,26,28)
InChIKeyHBIZDUZSDMGIPS-UHFFFAOYSA-N
MW423.86 g/mol
LogP2.63
Rot. Bonds5

About N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide

N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 75452918) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide
PubChem CID75452918
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC NameN-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide
SMILESO=C(CNC(=O)C1c2ccccc2C(=O)N1C1CC1)Nc1cc(Cl)cc2[nH]cnc12
InChIInChI=1S/C21H18ClN5O3/c22-11-7-15-18(25-10-24-15)16(8-11)26-17(28)9-23-20(29)19-13-3-1-2-4-14(13)21(30)27(19)12-5-6-12/h1-4,7-8,10,12,19H,5-6,9H2,(H,23,29)(H,24,25)(H,26,28)
InChIKeyHBIZDUZSDMGIPS-UHFFFAOYSA-N
XLogP2.63
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide (CID 75452918) is N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide is O=C(CNC(=O)C1c2ccccc2C(=O)N1C1CC1)Nc1cc(Cl)cc2[nH]cnc12.
What is the InChIKey of N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is HBIZDUZSDMGIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c22-11-7-15-18(25-10-24-15)16(8-11)26-17(28)9-23-20(29)19-13-3-1-2-4-14(13)21(30)27(19)12-5-6-12/h1-4,7-8,10,12,19H,5-6,9H2,(H,23,29)(H,24,25)(H,26,28).
What are the key properties of N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide?
N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 423.86 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-chloro-1H-benzimidazol-4-yl)amino]-2-oxoethyl]-2-cyclopropyl-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 75452918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).