[2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate

C28H21N5O4 — CID 174808659

IUPAC[2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate
SMILESCc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3cc(COC=O)ccc3[nH]2)c1N
InChIInChI=1S/C28H21N5O4/c1-17-9-22(37-21-4-2-3-18(11-21)13-29)6-8-26(17)33-28(30)23(14-31-33)27(35)25-12-20-10-19(15-36-16-34)5-7-24(20)32-25/h2-12,14,16,32H,15,30H2,1H3
InChIKeyDUZXWEJOSMNZOX-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.81
Rot. Bonds8

About [2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate

[2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate (PubChem CID 174808659) has the molecular formula C28H21N5O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is [2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate.

Molecular Properties

Compound Name[2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate
PubChem CID174808659
Molecular FormulaC28H21N5O4
Molecular Weight491.51 g/mol
Exact Mass491.16
IUPAC Name[2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate
SMILESCc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3cc(COC=O)ccc3[nH]2)c1N
InChIInChI=1S/C28H21N5O4/c1-17-9-22(37-21-4-2-3-18(11-21)13-29)6-8-26(17)33-28(30)23(14-31-33)27(35)25-12-20-10-19(15-36-16-34)5-7-24(20)32-25/h2-12,14,16,32H,15,30H2,1H3
InChIKeyDUZXWEJOSMNZOX-UHFFFAOYSA-N
XLogP4.81
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[4-[5-amino-4-(5-bromo-1H-indole-2-carbonyl)pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
CID 134409146
[2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 118138387
3-[4-[5-amino-4-(5-formyl-1H-indole-2-carbonyl)pyrazol-1-yl]-3-chlorophenoxy]-2-fluorobenzonitrile
CID 134409071
2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1-methylindole-4-carbonitrile;7λ6-thiabicyclo[4.1.0]hepta-1,3,5-triene 7,7-dioxide
CID 174801800
2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid
CID 118138317
2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
CID 134409140
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 153489242
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[(methoxyamino)sulfanylamino]-1H-indol-2-yl]methanone
CID 146258169
[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 118141491
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211283
[5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 134448564
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine
CID 145211014

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate?
The IUPAC name of [2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate (CID 174808659) is [2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate.
What is the SMILES notation for [2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate?
The canonical SMILES for [2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate is Cc1cc(Oc2cccc(C#N)c2)ccc1-n1ncc(C(=O)c2cc3cc(COC=O)ccc3[nH]2)c1N.
What is the InChIKey of [2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate?
The InChIKey is DUZXWEJOSMNZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O4/c1-17-9-22(37-21-4-2-3-18(11-21)13-29)6-8-26(17)33-28(30)23(14-31-33)27(35)25-12-20-10-19(15-36-16-34)5-7-24(20)32-25/h2-12,14,16,32H,15,30H2,1H3.
What are the key properties of [2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate?
[2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate has a molecular weight of 491.51 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-1-[4-(3-cyanophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]methyl formate is sourced from PubChem (CID 174808659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).