N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide

C27H28ClN3O2 — CID 162670289

IUPACN-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide
SMILESCOc1ccc2[nH]cc(CC(=O)N[C@@H](Cc3ccccc3)CN(C)c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C27H28ClN3O2/c1-31(23-10-8-21(28)9-11-23)18-22(14-19-6-4-3-5-7-19)30-27(32)15-20-17-29-26-13-12-24(33-2)16-25(20)26/h3-13,16-17,22,29H,14-15,18H2,1-2H3,(H,30,32)/t22-/m0/s1
InChIKeyFNJBTYNKIOIYTO-QFIPXVFZSA-N
MW461.99 g/mol
LogP5.24
Rot. Bonds9

About N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide

N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide (PubChem CID 162670289) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide
PubChem CID162670289
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC NameN-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide
SMILESCOc1ccc2[nH]cc(CC(=O)N[C@@H](Cc3ccccc3)CN(C)c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C27H28ClN3O2/c1-31(23-10-8-21(28)9-11-23)18-22(14-19-6-4-3-5-7-19)30-27(32)15-20-17-29-26-13-12-24(33-2)16-25(20)26/h3-13,16-17,22,29H,14-15,18H2,1-2H3,(H,30,32)/t22-/m0/s1
InChIKeyFNJBTYNKIOIYTO-QFIPXVFZSA-N
XLogP5.24
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide?
The IUPAC name of N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide (CID 162670289) is N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide is COc1ccc2[nH]cc(CC(=O)N[C@@H](Cc3ccccc3)CN(C)c3ccc(Cl)cc3)c2c1.
What is the InChIKey of N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide?
The InChIKey is FNJBTYNKIOIYTO-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-31(23-10-8-21(28)9-11-23)18-22(14-19-6-4-3-5-7-19)30-27(32)15-20-17-29-26-13-12-24(33-2)16-25(20)26/h3-13,16-17,22,29H,14-15,18H2,1-2H3,(H,30,32)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide?
N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide has a molecular weight of 461.99 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chloro-N-methylanilino)-3-phenylpropan-2-yl]-2-(5-methoxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 162670289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).