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

C30H26BrN5O4 — CID 118138387

IUPAC[2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESCc1cc(Oc2cccc(Br)c2)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N
InChIInChI=1S/C30H26BrN5O4/c1-18-13-23(40-22-4-2-3-21(31)16-22)6-8-27(18)36-29(32)24(17-33-36)28(37)26-15-20-14-19(5-7-25(20)34-26)30(38)35-9-11-39-12-10-35/h2-8,13-17,34H,9-12,32H2,1H3
InChIKeyXZOMKLFWRGDZPZ-UHFFFAOYSA-N
MW600.47 g/mol
LogP5.50
Rot. Bonds6

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

[2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 118138387) has the molecular formula C30H26BrN5O4 and a molecular weight of 600.47 g/mol. Its IUPAC name is [2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
PubChem CID118138387
Molecular FormulaC30H26BrN5O4
Molecular Weight600.47 g/mol
Exact Mass599.12
IUPAC Name[2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESCc1cc(Oc2cccc(Br)c2)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N
InChIInChI=1S/C30H26BrN5O4/c1-18-13-23(40-22-4-2-3-21(31)16-22)6-8-27(18)36-29(32)24(17-33-36)28(37)26-15-20-14-19(5-7-25(20)34-26)30(38)35-9-11-39-12-10-35/h2-8,13-17,34H,9-12,32H2,1H3
InChIKeyXZOMKLFWRGDZPZ-UHFFFAOYSA-N
XLogP5.50
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.47
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (CID 118138387) is [2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is Cc1cc(Oc2cccc(Br)c2)ccc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)c1N.
What is the InChIKey of [2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is XZOMKLFWRGDZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN5O4/c1-18-13-23(40-22-4-2-3-21(31)16-22)6-8-27(18)36-29(32)24(17-33-36)28(37)26-15-20-14-19(5-7-25(20)34-26)30(38)35-9-11-39-12-10-35/h2-8,13-17,34H,9-12,32H2,1H3.
What are the key properties of [2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
[2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 600.47 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118138387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).