3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one

C30H34N4OS — CID 147516407

IUPAC3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one
SMILESO=C(Cc1ccc2[nH]nc(-c3ccc(NC4CCCCC4)cc3)c2c1)C(c1ccsc1)N1CCCC1
InChIInChI=1S/C30H34N4OS/c35-28(30(23-14-17-36-20-23)34-15-4-5-16-34)19-21-8-13-27-26(18-21)29(33-32-27)22-9-11-25(12-10-22)31-24-6-2-1-3-7-24/h8-14,17-18,20,24,30-31H,1-7,15-16,19H2,(H,32,33)
InChIKeyFKHWCBZJLFZCOI-UHFFFAOYSA-N
MW498.70 g/mol
LogP6.98
Rot. Bonds8

About 3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one

3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one (PubChem CID 147516407) has the molecular formula C30H34N4OS and a molecular weight of 498.70 g/mol. Its IUPAC name is 3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one.

Molecular Properties

Compound Name3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one
PubChem CID147516407
Molecular FormulaC30H34N4OS
Molecular Weight498.70 g/mol
Exact Mass498.25
IUPAC Name3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one
SMILESO=C(Cc1ccc2[nH]nc(-c3ccc(NC4CCCCC4)cc3)c2c1)C(c1ccsc1)N1CCCC1
InChIInChI=1S/C30H34N4OS/c35-28(30(23-14-17-36-20-23)34-15-4-5-16-34)19-21-8-13-27-26(18-21)29(33-32-27)22-9-11-25(12-10-22)31-24-6-2-1-3-7-24/h8-14,17-18,20,24,30-31H,1-7,15-16,19H2,(H,32,33)
InChIKeyFKHWCBZJLFZCOI-UHFFFAOYSA-N
XLogP6.98
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-methyl-4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one
CID 157413607
N-[3-[4-(morpholin-4-ylmethyl)phenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
CID 71549883
N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
CID 86710994
2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide
CID 86711069
N-[3-[4-[3-(dimethylamino)propyl]-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
CID 118735382
4-[4-[5-(3-cyclopentyl-2-oxo-3-pyridin-2-ylpropyl)-1H-indazol-3-yl]phenoxy]piperidine-1-carbaldehyde
CID 159193812
2-methoxy-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide
CID 86710947
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indazol-5-yl]-3-thiophen-3-ylpropan-2-one
CID 158756056
(2R)-N-[3-(4-morpholin-4-ylphenyl)-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-2-ylacetamide
CID 134567176
N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide
CID 134567072
N'-cyclopentyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848564
N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)cyclohexanecarboxamide
CID 16931542

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one?
The IUPAC name of 3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one (CID 147516407) is 3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one.
What is the SMILES notation for 3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one?
The canonical SMILES for 3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one is O=C(Cc1ccc2[nH]nc(-c3ccc(NC4CCCCC4)cc3)c2c1)C(c1ccsc1)N1CCCC1.
What is the InChIKey of 3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one?
The InChIKey is FKHWCBZJLFZCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4OS/c35-28(30(23-14-17-36-20-23)34-15-4-5-16-34)19-21-8-13-27-26(18-21)29(33-32-27)22-9-11-25(12-10-22)31-24-6-2-1-3-7-24/h8-14,17-18,20,24,30-31H,1-7,15-16,19H2,(H,32,33).
What are the key properties of 3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one?
3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one has a molecular weight of 498.70 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(cyclohexylamino)phenyl]-1H-indazol-5-yl]-1-pyrrolidin-1-yl-1-thiophen-3-ylpropan-2-one is sourced from PubChem (CID 147516407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).