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

C22H21N5O2 — CID 20954122

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C22H21N5O2/c1-29-14-7-9-15-13(12-14)6-8-16-20(15)26-27-21(16)22(28)23-11-10-19-24-17-4-2-3-5-18(17)25-19/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyLAGJSTNSMPNBAB-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.03
Rot. Bonds5

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

N-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 20954122) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID20954122
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESCOc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C22H21N5O2/c1-29-14-7-9-15-13(12-14)6-8-16-20(15)26-27-21(16)22(28)23-11-10-19-24-17-4-2-3-5-18(17)25-19/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyLAGJSTNSMPNBAB-UHFFFAOYSA-N
XLogP3.03
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 20954122) is N-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is LAGJSTNSMPNBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-29-14-7-9-15-13(12-14)6-8-16-20(15)26-27-21(16)22(28)23-11-10-19-24-17-4-2-3-5-18(17)25-19/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 20954122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).