N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide

C37H28N8O3 — CID 154652846

IUPACN-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1cc(-c2ccc3c(NC(=O)c4cnn(-c5ccccc5)c4)c[nH]c3c2)ccc1-n1cc(C(=O)Nc2c[nH]c3ccccc23)cn1
InChIInChI=1S/C37H28N8O3/c1-48-35-16-24(12-14-34(35)45-22-26(18-41-45)37(47)42-32-19-38-30-10-6-5-9-28(30)32)23-11-13-29-31(15-23)39-20-33(29)43-36(46)25-17-40-44(21-25)27-7-3-2-4-8-27/h2-22,38-39H,1H3,(H,42,47)(H,43,46)
InChIKeyPJYCWIWSWNJYMS-UHFFFAOYSA-N
MW632.68 g/mol
LogP7.20
Rot. Bonds8

About N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide

N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 154652846) has the molecular formula C37H28N8O3 and a molecular weight of 632.68 g/mol. Its IUPAC name is N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide
PubChem CID154652846
Molecular FormulaC37H28N8O3
Molecular Weight632.68 g/mol
Exact Mass632.23
IUPAC NameN-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1cc(-c2ccc3c(NC(=O)c4cnn(-c5ccccc5)c4)c[nH]c3c2)ccc1-n1cc(C(=O)Nc2c[nH]c3ccccc23)cn1
InChIInChI=1S/C37H28N8O3/c1-48-35-16-24(12-14-34(35)45-22-26(18-41-45)37(47)42-32-19-38-30-10-6-5-9-28(30)32)23-11-13-29-31(15-23)39-20-33(29)43-36(46)25-17-40-44(21-25)27-7-3-2-4-8-27/h2-22,38-39H,1H3,(H,42,47)(H,43,46)
InChIKeyPJYCWIWSWNJYMS-UHFFFAOYSA-N
XLogP7.20
TPSA134.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide (CID 154652846) is N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide is COc1cc(-c2ccc3c(NC(=O)c4cnn(-c5ccccc5)c4)c[nH]c3c2)ccc1-n1cc(C(=O)Nc2c[nH]c3ccccc23)cn1.
What is the InChIKey of N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is PJYCWIWSWNJYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N8O3/c1-48-35-16-24(12-14-34(35)45-22-26(18-41-45)37(47)42-32-19-38-30-10-6-5-9-28(30)32)23-11-13-29-31(15-23)39-20-33(29)43-36(46)25-17-40-44(21-25)27-7-3-2-4-8-27/h2-22,38-39H,1H3,(H,42,47)(H,43,46).
What are the key properties of N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide?
N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 632.68 g/mol, XLogP of 7.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-(1H-indol-3-ylcarbamoyl)pyrazol-1-yl]-3-methoxyphenyl]-1H-indol-3-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 154652846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).