5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C33H35ClN4O — CID 160777016

IUPAC5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCc1ccc(Cl)cc1CN1CCc2nn(-c3c(C)cccc3OCC(C)C)c(-c3cccc4[nH]ccc34)c2C1
InChIInChI=1S/C33H35ClN4O/c1-21(2)20-39-31-10-5-7-23(4)32(31)38-33(27-8-6-9-29-26(27)13-15-35-29)28-19-37(16-14-30(28)36-38)18-24-17-25(34)12-11-22(24)3/h5-13,15,17,21,35H,14,16,18-20H2,1-4H3
InChIKeySABRCROFJLURCV-UHFFFAOYSA-N
MW539.12 g/mol
LogP7.88
Rot. Bonds7

About 5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 160777016) has the molecular formula C33H35ClN4O and a molecular weight of 539.12 g/mol. Its IUPAC name is 5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID160777016
Molecular FormulaC33H35ClN4O
Molecular Weight539.12 g/mol
Exact Mass538.25
IUPAC Name5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCc1ccc(Cl)cc1CN1CCc2nn(-c3c(C)cccc3OCC(C)C)c(-c3cccc4[nH]ccc34)c2C1
InChIInChI=1S/C33H35ClN4O/c1-21(2)20-39-31-10-5-7-23(4)32(31)38-33(27-8-6-9-29-26(27)13-15-35-29)28-19-37(16-14-30(28)36-38)18-24-17-25(34)12-11-22(24)3/h5-13,15,17,21,35H,14,16,18-20H2,1-4H3
InChIKeySABRCROFJLURCV-UHFFFAOYSA-N
XLogP7.88
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.12
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-chloro-1H-indazole
CID 23647431
5-{5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731991
5-{5-[(2S)-2-amino-3-(4-chlorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16733021
4-[2-[3-[(E)-2-[5-[(E)-2-(1H-indol-6-yl)ethenyl]-1H-pyrazol-3-yl]ethenyl]phenoxy]ethyl]morpholine
CID 117888992
1-(3-chlorophenyl)-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
CID 20744829
2-[3-[bis(5-chloro-1H-indol-3-yl)methyl]phenoxy]aniline
CID 171346004
4-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-1H-indole
CID 57458723
3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 90149062
2-[1-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]ethenyl]-4-(1-methylpyrazol-4-yl)aniline
CID 126565190
2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137103187
4-(3-fluoro-5-methoxyphenyl)-2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-indole
CID 137113145
2-[3-fluoro-5-[2-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137113247

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 160777016) is 5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cc1ccc(Cl)cc1CN1CCc2nn(-c3c(C)cccc3OCC(C)C)c(-c3cccc4[nH]ccc34)c2C1.
What is the InChIKey of 5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is SABRCROFJLURCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O/c1-21(2)20-39-31-10-5-7-23(4)32(31)38-33(27-8-6-9-29-26(27)13-15-35-29)28-19-37(16-14-30(28)36-38)18-24-17-25(34)12-11-22(24)3/h5-13,15,17,21,35H,14,16,18-20H2,1-4H3.
What are the key properties of 5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 539.12 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 160777016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).