3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile

C34H27N5O3 — CID 118141476

IUPAC3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile
SMILESCOc1cccc(Cc2cccc3[nH]c(C(=O)c4cnn(-c5ccc(Oc6cccc(C#N)c6)cc5C)c4N)cc23)c1
InChIInChI=1S/C34H27N5O3/c1-21-14-27(42-26-10-4-7-23(17-26)19-35)12-13-32(21)39-34(36)29(20-37-39)33(40)31-18-28-24(8-5-11-30(28)38-31)15-22-6-3-9-25(16-22)41-2/h3-14,16-18,20,38H,15,36H2,1-2H3
InChIKeyJBYUIVOVDQQFNM-UHFFFAOYSA-N
MW553.62 g/mol
LogP6.74
Rot. Bonds8

About 3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile

3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile (PubChem CID 118141476) has the molecular formula C34H27N5O3 and a molecular weight of 553.62 g/mol. Its IUPAC name is 3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile.

Molecular Properties

Compound Name3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile
PubChem CID118141476
Molecular FormulaC34H27N5O3
Molecular Weight553.62 g/mol
Exact Mass553.21
IUPAC Name3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile
SMILESCOc1cccc(Cc2cccc3[nH]c(C(=O)c4cnn(-c5ccc(Oc6cccc(C#N)c6)cc5C)c4N)cc23)c1
InChIInChI=1S/C34H27N5O3/c1-21-14-27(42-26-10-4-7-23(17-26)19-35)12-13-32(21)39-34(36)29(20-37-39)33(40)31-18-28-24(8-5-11-30(28)38-31)15-22-6-3-9-25(16-22)41-2/h3-14,16-18,20,38H,15,36H2,1-2H3
InChIKeyJBYUIVOVDQQFNM-UHFFFAOYSA-N
XLogP6.74
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
The IUPAC name of 3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile (CID 118141476) is 3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile.
What is the SMILES notation for 3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
The canonical SMILES for 3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile is COc1cccc(Cc2cccc3[nH]c(C(=O)c4cnn(-c5ccc(Oc6cccc(C#N)c6)cc5C)c4N)cc23)c1.
What is the InChIKey of 3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
The InChIKey is JBYUIVOVDQQFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O3/c1-21-14-27(42-26-10-4-7-23(17-26)19-35)12-13-32(21)39-34(36)29(20-37-39)33(40)31-18-28-24(8-5-11-30(28)38-31)15-22-6-3-9-25(16-22)41-2/h3-14,16-18,20,38H,15,36H2,1-2H3.
What are the key properties of 3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile?
3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile has a molecular weight of 553.62 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-amino-4-[4-[(3-methoxyphenyl)methyl]-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]benzonitrile is sourced from PubChem (CID 118141476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).