[3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone

C29H24ClN5O4 — CID 118138374

IUPAC[3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESNc1c(C(=O)c2c[nH]c3ccc(C(=O)N4CCOCC4)cc23)cnn1-c1ccc(Oc2ccccc2)cc1Cl
InChIInChI=1S/C29H24ClN5O4/c30-24-15-20(39-19-4-2-1-3-5-19)7-9-26(24)35-28(31)23(17-33-35)27(36)22-16-32-25-8-6-18(14-21(22)25)29(37)34-10-12-38-13-11-34/h1-9,14-17,32H,10-13,31H2
InChIKeyHKVNRYDKSHGXCA-UHFFFAOYSA-N
MW542.00 g/mol
LogP5.08
Rot. Bonds6

About [3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone

[3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 118138374) has the molecular formula C29H24ClN5O4 and a molecular weight of 542.00 g/mol. Its IUPAC name is [3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
PubChem CID118138374
Molecular FormulaC29H24ClN5O4
Molecular Weight542.00 g/mol
Exact Mass541.15
IUPAC Name[3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESNc1c(C(=O)c2c[nH]c3ccc(C(=O)N4CCOCC4)cc23)cnn1-c1ccc(Oc2ccccc2)cc1Cl
InChIInChI=1S/C29H24ClN5O4/c30-24-15-20(39-19-4-2-1-3-5-19)7-9-26(24)35-28(31)23(17-33-35)27(36)22-16-32-25-8-6-18(14-21(22)25)29(37)34-10-12-38-13-11-34/h1-9,14-17,32H,10-13,31H2
InChIKeyHKVNRYDKSHGXCA-UHFFFAOYSA-N
XLogP5.08
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.00
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (CID 118138374) is [3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is Nc1c(C(=O)c2c[nH]c3ccc(C(=O)N4CCOCC4)cc23)cnn1-c1ccc(Oc2ccccc2)cc1Cl.
What is the InChIKey of [3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is HKVNRYDKSHGXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O4/c30-24-15-20(39-19-4-2-1-3-5-19)7-9-26(24)35-28(31)23(17-33-35)27(36)22-16-32-25-8-6-18(14-21(22)25)29(37)34-10-12-38-13-11-34/h1-9,14-17,32H,10-13,31H2.
What are the key properties of [3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
[3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 542.00 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118138374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).