N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide

C29H35N5O3S2 — CID 118735382

IUPACN-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
SMILESCN(C)CCCc1ccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)cc1S(C)(=O)=O
InChIInChI=1S/C29H35N5O3S2/c1-33(2)13-6-7-20-8-9-21(17-26(20)39(3,36)37)27-24-18-23(10-11-25(24)31-32-27)30-29(35)28(22-12-16-38-19-22)34-14-4-5-15-34/h8-12,16-19,28H,4-7,13-15H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyZAWHKDIJGLEXIH-UHFFFAOYSA-N
MW565.77 g/mol
LogP4.96
Rot. Bonds10

About N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide

N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide (PubChem CID 118735382) has the molecular formula C29H35N5O3S2 and a molecular weight of 565.77 g/mol. Its IUPAC name is N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
PubChem CID118735382
Molecular FormulaC29H35N5O3S2
Molecular Weight565.77 g/mol
Exact Mass565.22
IUPAC NameN-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
SMILESCN(C)CCCc1ccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)cc1S(C)(=O)=O
InChIInChI=1S/C29H35N5O3S2/c1-33(2)13-6-7-20-8-9-21(17-26(20)39(3,36)37)27-24-18-23(10-11-25(24)31-32-27)30-29(35)28(22-12-16-38-19-22)34-14-4-5-15-34/h8-12,16-19,28H,4-7,13-15H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyZAWHKDIJGLEXIH-UHFFFAOYSA-N
XLogP4.96
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.77
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The IUPAC name of N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide (CID 118735382) is N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide is CN(C)CCCc1ccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)cc1S(C)(=O)=O.
What is the InChIKey of N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The InChIKey is ZAWHKDIJGLEXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S2/c1-33(2)13-6-7-20-8-9-21(17-26(20)39(3,36)37)27-24-18-23(10-11-25(24)31-32-27)30-29(35)28(22-12-16-38-19-22)34-14-4-5-15-34/h8-12,16-19,28H,4-7,13-15H2,1-3H3,(H,30,35)(H,31,32).
What are the key properties of N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide has a molecular weight of 565.77 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide is sourced from PubChem (CID 118735382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).