N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide

C33H27N5O2S — CID 137086938

IUPACN-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESC/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(NC(=O)Cc5ccccc5)c4)cc23)c1)c1ccc(C(C)=O)s1
InChIInChI=1S/C33H27N5O2S/c1-3-26(31-12-11-30(41-31)20(2)39)24-16-29(35-18-24)33-27-15-22(9-10-28(27)37-38-33)23-14-25(19-34-17-23)36-32(40)13-21-7-5-4-6-8-21/h3-12,14-19,35H,13H2,1-2H3,(H,36,40)(H,37,38)/b26-3+
InChIKeyRFFVPGMUGKVHMS-MMUGAPOKSA-N
MW557.68 g/mol
LogP7.52
Rot. Bonds8

About N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide

N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 137086938) has the molecular formula C33H27N5O2S and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
PubChem CID137086938
Molecular FormulaC33H27N5O2S
Molecular Weight557.68 g/mol
Exact Mass557.19
IUPAC NameN-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESC/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(NC(=O)Cc5ccccc5)c4)cc23)c1)c1ccc(C(C)=O)s1
InChIInChI=1S/C33H27N5O2S/c1-3-26(31-12-11-30(41-31)20(2)39)24-16-29(35-18-24)33-27-15-22(9-10-28(27)37-38-33)23-14-25(19-34-17-23)36-32(40)13-21-7-5-4-6-8-21/h3-12,14-19,35H,13H2,1-2H3,(H,36,40)(H,37,38)/b26-3+
InChIKeyRFFVPGMUGKVHMS-MMUGAPOKSA-N
XLogP7.52
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?
The IUPAC name of N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 137086938) is N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?
The canonical SMILES for N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide is C/C=C(\c1c[nH]c(-c2n[nH]c3ccc(-c4cncc(NC(=O)Cc5ccccc5)c4)cc23)c1)c1ccc(C(C)=O)s1.
What is the InChIKey of N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?
The InChIKey is RFFVPGMUGKVHMS-MMUGAPOKSA-N. The full InChI is InChI=1S/C33H27N5O2S/c1-3-26(31-12-11-30(41-31)20(2)39)24-16-29(35-18-24)33-27-15-22(9-10-28(27)37-38-33)23-14-25(19-34-17-23)36-32(40)13-21-7-5-4-6-8-21/h3-12,14-19,35H,13H2,1-2H3,(H,36,40)(H,37,38)/b26-3+.
What are the key properties of N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?
N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 557.68 g/mol, XLogP of 7.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[(E)-1-(5-acetylthiophen-2-yl)prop-1-enyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 137086938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).