N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide

C22H27N3O2S — CID 95855280

IUPACN-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CN(Cc2ccsc2)C[C@@H]1c1cn(C)c2ccc(OC)cc12
InChIInChI=1S/C22H27N3O2S/c1-4-22(26)23-20-13-25(10-15-7-8-28-14-15)12-19(20)18-11-24(2)21-6-5-16(27-3)9-17(18)21/h5-9,11,14,19-20H,4,10,12-13H2,1-3H3,(H,23,26)/t19-,20+/m1/s1
InChIKeyWSXWOIRIHQJXFN-UXHICEINSA-N
MW397.54 g/mol
LogP3.74
Rot. Bonds6

About N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide

N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide (PubChem CID 95855280) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide
PubChem CID95855280
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@H]1CN(Cc2ccsc2)C[C@@H]1c1cn(C)c2ccc(OC)cc12
InChIInChI=1S/C22H27N3O2S/c1-4-22(26)23-20-13-25(10-15-7-8-28-14-15)12-19(20)18-11-24(2)21-6-5-16(27-3)9-17(18)21/h5-9,11,14,19-20H,4,10,12-13H2,1-3H3,(H,23,26)/t19-,20+/m1/s1
InChIKeyWSXWOIRIHQJXFN-UXHICEINSA-N
XLogP3.74
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide (CID 95855280) is N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide is CCC(=O)N[C@H]1CN(Cc2ccsc2)C[C@@H]1c1cn(C)c2ccc(OC)cc12.
What is the InChIKey of N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide?
The InChIKey is WSXWOIRIHQJXFN-UXHICEINSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-4-22(26)23-20-13-25(10-15-7-8-28-14-15)12-19(20)18-11-24(2)21-6-5-16(27-3)9-17(18)21/h5-9,11,14,19-20H,4,10,12-13H2,1-3H3,(H,23,26)/t19-,20+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide?
N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide has a molecular weight of 397.54 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 95855280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).