N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C28H25N5O2 — CID 20933784

IUPACN-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)Nc1cccc(CCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C28H25N5O2/c1-35-20-11-13-21-18(16-20)10-12-22-26(21)32-33-27(22)28(34)29-19-6-4-5-17(15-19)9-14-25-30-23-7-2-3-8-24(23)31-25/h2-8,11,13,15-16H,9-10,12,14H2,1H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyGIFXXLXBLNPVFG-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.10
Rot. Bonds6

About N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 20933784) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID20933784
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC NameN-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)Nc1cccc(CCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C28H25N5O2/c1-35-20-11-13-21-18(16-20)10-12-22-26(21)32-33-27(22)28(34)29-19-6-4-5-17(15-19)9-14-25-30-23-7-2-3-8-24(23)31-25/h2-8,11,13,15-16H,9-10,12,14H2,1H3,(H,29,34)(H,30,31)(H,32,33)
InChIKeyGIFXXLXBLNPVFG-UHFFFAOYSA-N
XLogP5.10
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 20933784) is N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)Nc1cccc(CCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is GIFXXLXBLNPVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-35-20-11-13-21-18(16-20)10-12-22-26(21)32-33-27(22)28(34)29-19-6-4-5-17(15-19)9-14-25-30-23-7-2-3-8-24(23)31-25/h2-8,11,13,15-16H,9-10,12,14H2,1H3,(H,29,34)(H,30,31)(H,32,33).
What are the key properties of N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 20933784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).