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N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide

C26H27N5O — CID 163805680

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide
SMILESCc1cccc(C(CN)NC(=O)c2cc(-c3ccc4n[nH]c(C)c4c3)cc3c2CNC3)c1
InChIInChI=1S/C26H27N5O/c1-15-4-3-5-18(8-15)25(12-27)29-26(32)22-11-19(9-20-13-28-14-23(20)22)17-6-7-24-21(10-17)16(2)30-31-24/h3-11,25,28H,12-14,27H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyCQKSTQCVIDRHOV-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.88
Rot. Bonds5

About N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide

N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide (PubChem CID 163805680) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide
PubChem CID163805680
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC NameN-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide
SMILESCc1cccc(C(CN)NC(=O)c2cc(-c3ccc4n[nH]c(C)c4c3)cc3c2CNC3)c1
InChIInChI=1S/C26H27N5O/c1-15-4-3-5-18(8-15)25(12-27)29-26(32)22-11-19(9-20-13-28-14-23(20)22)17-6-7-24-21(10-17)16(2)30-31-24/h3-11,25,28H,12-14,27H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyCQKSTQCVIDRHOV-UHFFFAOYSA-N
XLogP3.88
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide?
The IUPAC name of N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide (CID 163805680) is N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide?
The canonical SMILES for N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide is Cc1cccc(C(CN)NC(=O)c2cc(-c3ccc4n[nH]c(C)c4c3)cc3c2CNC3)c1.
What is the InChIKey of N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide?
The InChIKey is CQKSTQCVIDRHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-15-4-3-5-18(8-15)25(12-27)29-26(32)22-11-19(9-20-13-28-14-23(20)22)17-6-7-24-21(10-17)16(2)30-31-24/h3-11,25,28H,12-14,27H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide?
N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-methylphenyl)ethyl]-6-(3-methyl-2H-indazol-5-yl)-2,3-dihydro-1H-isoindole-4-carboxamide is sourced from PubChem (CID 163805680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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