[(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone

C23H20ClN3OS — CID 141358963

IUPAC[(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccsc1)N1CC[C@@H](Nc2cc3ccc(Cl)cc3[nH]2)C1
InChIInChI=1S/C23H20ClN3OS/c24-17-6-5-15-11-22(26-21(15)12-17)25-18-7-9-27(13-18)23(28)20-4-2-1-3-19(20)16-8-10-29-14-16/h1-6,8,10-12,14,18,25-26H,7,9,13H2/t18-/m1/s1
InChIKeyIHKSCSVXUXJSFN-GOSISDBHSA-N
MW421.95 g/mol
LogP5.88
Rot. Bonds4

About [(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone

[(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone (PubChem CID 141358963) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is [(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone
PubChem CID141358963
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC Name[(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccsc1)N1CC[C@@H](Nc2cc3ccc(Cl)cc3[nH]2)C1
InChIInChI=1S/C23H20ClN3OS/c24-17-6-5-15-11-22(26-21(15)12-17)25-18-7-9-27(13-18)23(28)20-4-2-1-3-19(20)16-8-10-29-14-16/h1-6,8,10-12,14,18,25-26H,7,9,13H2/t18-/m1/s1
InChIKeyIHKSCSVXUXJSFN-GOSISDBHSA-N
XLogP5.88
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone?
The IUPAC name of [(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone (CID 141358963) is [(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone.
What is the SMILES notation for [(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone?
The canonical SMILES for [(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone is O=C(c1ccccc1-c1ccsc1)N1CC[C@@H](Nc2cc3ccc(Cl)cc3[nH]2)C1.
What is the InChIKey of [(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone?
The InChIKey is IHKSCSVXUXJSFN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c24-17-6-5-15-11-22(26-21(15)12-17)25-18-7-9-27(13-18)23(28)20-4-2-1-3-19(20)16-8-10-29-14-16/h1-6,8,10-12,14,18,25-26H,7,9,13H2/t18-/m1/s1.
What are the key properties of [(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone?
[(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone has a molecular weight of 421.95 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(6-chloro-1H-indol-2-yl)amino]pyrrolidin-1-yl]-(2-thiophen-3-ylphenyl)methanone is sourced from PubChem (CID 141358963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).