[2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone

C34H37N5O4 — CID 134409127

IUPAC[2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESCc1cc(Oc2cccc(C(C)(C)C)c2)ccc1-n1ncc(C(O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N
InChIInChI=1S/C34H37N5O4/c1-21-16-26(43-25-7-5-6-24(19-25)34(2,3)4)9-11-30(21)39-32(35)27(20-36-39)31(40)29-18-23-17-22(8-10-28(23)37-29)33(41)38-12-14-42-15-13-38/h5-11,16-20,31,37,40H,12-15,35H2,1-4H3
InChIKeyLKYICLBWSHZAMJ-UHFFFAOYSA-N
MW579.70 g/mol
LogP5.89
Rot. Bonds6

About [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone

[2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 134409127) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
PubChem CID134409127
Molecular FormulaC34H37N5O4
Molecular Weight579.70 g/mol
Exact Mass579.28
IUPAC Name[2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESCc1cc(Oc2cccc(C(C)(C)C)c2)ccc1-n1ncc(C(O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N
InChIInChI=1S/C34H37N5O4/c1-21-16-26(43-25-7-5-6-24(19-25)34(2,3)4)9-11-30(21)39-32(35)27(20-36-39)31(40)29-18-23-17-22(8-10-28(23)37-29)33(41)38-12-14-42-15-13-38/h5-11,16-20,31,37,40H,12-15,35H2,1-4H3
InChIKeyLKYICLBWSHZAMJ-UHFFFAOYSA-N
XLogP5.89
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 118138387
2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
CID 134409140
[2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 118138417
[2-[5-amino-1-(4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 118138393
[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 134408955
[3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 118138374
morpholin-4-yl-[1-[3-[3-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methanone
CID 38491442
[2-[5-amino-1-[4-(5,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)oxy-2-methylphenyl]pyrazole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-morpholin-4-ylmethanone
CID 163751630
[3-(4-methylpyrimidin-2-yl)oxyphenyl]-morpholin-4-ylmethanone
CID 56921253
[2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium
CID 163433037
[2-[5-amino-1-(2-fluoro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-morpholin-4-ylmethanone
CID 123495312
[2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-5-yl]-morpholin-4-ylmethanone
CID 126512797

Frequently Asked Questions

What is the IUPAC name of [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (CID 134409127) is [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is Cc1cc(Oc2cccc(C(C)(C)C)c2)ccc1-n1ncc(C(O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N.
What is the InChIKey of [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is LKYICLBWSHZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-21-16-26(43-25-7-5-6-24(19-25)34(2,3)4)9-11-30(21)39-32(35)27(20-36-39)31(40)29-18-23-17-22(8-10-28(23)37-29)33(41)38-12-14-42-15-13-38/h5-11,16-20,31,37,40H,12-15,35H2,1-4H3.
What are the key properties of [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
[2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 579.70 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-amino-1-[4-(3-tert-butylphenoxy)-2-methylphenyl]pyrazol-4-yl]-hydroxymethyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134409127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).