1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea

C21H20ClN3OS — CID 7179246

IUPAC1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea
SMILESO=C(NC[C@@H](c1cccs1)N1CCc2ccccc21)Nc1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3OS/c22-16-6-3-7-17(13-16)24-21(26)23-14-19(20-9-4-12-27-20)25-11-10-15-5-1-2-8-18(15)25/h1-9,12-13,19H,10-11,14H2,(H2,23,24,26)/t19-/m0/s1
InChIKeyTUGNRGJDNPALDQ-IBGZPJMESA-N
MW397.93 g/mol
LogP5.33
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea

1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea (PubChem CID 7179246) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea
PubChem CID7179246
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea
SMILESO=C(NC[C@@H](c1cccs1)N1CCc2ccccc21)Nc1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3OS/c22-16-6-3-7-17(13-16)24-21(26)23-14-19(20-9-4-12-27-20)25-11-10-15-5-1-2-8-18(15)25/h1-9,12-13,19H,10-11,14H2,(H2,23,24,26)/t19-/m0/s1
InChIKeyTUGNRGJDNPALDQ-IBGZPJMESA-N
XLogP5.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea (CID 7179246) is 1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea is O=C(NC[C@@H](c1cccs1)N1CCc2ccccc21)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea?
The InChIKey is TUGNRGJDNPALDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20ClN3OS/c22-16-6-3-7-17(13-16)24-21(26)23-14-19(20-9-4-12-27-20)25-11-10-15-5-1-2-8-18(15)25/h1-9,12-13,19H,10-11,14H2,(H2,23,24,26)/t19-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea?
1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea has a molecular weight of 397.93 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 7179246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).