(2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide

C23H22FN3OS — CID 8645674

IUPAC(2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide
SMILESC[C@H](NC[C@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H22FN3OS/c1-15(23(28)27-17-10-8-16(24)9-11-17)25-14-20(22-7-4-12-29-22)19-13-26-21-6-3-2-5-18(19)21/h2-13,15,20,25-26H,14H2,1H3,(H,27,28)/t15-,20-/m0/s1
InChIKeyWCJDGKDREGFHCY-YWZLYKJASA-N
MW407.51 g/mol
LogP5.12
Rot. Bonds7

About (2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide

(2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide (PubChem CID 8645674) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide
PubChem CID8645674
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name(2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide
SMILESC[C@H](NC[C@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H22FN3OS/c1-15(23(28)27-17-10-8-16(24)9-11-17)25-14-20(22-7-4-12-29-22)19-13-26-21-6-3-2-5-18(19)21/h2-13,15,20,25-26H,14H2,1H3,(H,27,28)/t15-,20-/m0/s1
InChIKeyWCJDGKDREGFHCY-YWZLYKJASA-N
XLogP5.12
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-N-(2-thiophen-2-ylethyl)propanamide
CID 8645798
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 55329238
(2R)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 9452151
1-[1-(4-fluorophenyl)ethyl]-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-1-methylurea
CID 55472337
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
1-(2-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]urea
CID 24588097
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one
CID 8645646
2,6-difluoro-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzamide
CID 42904645
(2R)-2-[[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]amino]-N-(3-methylphenyl)propanamide
CID 8645306
(4R)-4-(1H-indol-3-yl)-4-thiophen-2-ylbutan-2-one
CID 102274489
(2S)-N-[(2-fluorophenyl)methyl]-2-(1H-indol-3-yl)-2-thiophen-2-ylethanamine
CID 97014263
(2S)-N-carbamoyl-2-[[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]amino]propanamide
CID 8645365

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide?
The IUPAC name of (2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide (CID 8645674) is (2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide is C[C@H](NC[C@H](c1cccs1)c1c[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide?
The InChIKey is WCJDGKDREGFHCY-YWZLYKJASA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-15(23(28)27-17-10-8-16(24)9-11-17)25-14-20(22-7-4-12-29-22)19-13-26-21-6-3-2-5-18(19)21/h2-13,15,20,25-26H,14H2,1H3,(H,27,28)/t15-,20-/m0/s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide?
(2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide has a molecular weight of 407.51 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluorophenyl)-2-[[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propanamide is sourced from PubChem (CID 8645674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).