(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide

C27H25F2N3O4 — CID 91864645

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1
InChIInChI=1S/C27H25F2N3O4/c1-32(20-3-6-22(36-2)7-4-20)27(35)25(11-16-9-18(28)13-19(29)10-16)31-26(34)12-17-15-30-24-8-5-21(33)14-23(17)24/h3-10,13-15,25,30,33H,11-12H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKeySNPJVLHULLMEKE-VWLOTQADSA-N
MW493.51 g/mol
LogP4.09
Rot. Bonds8

About (2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide

(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide (PubChem CID 91864645) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
PubChem CID91864645
Molecular FormulaC27H25F2N3O4
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1
InChIInChI=1S/C27H25F2N3O4/c1-32(20-3-6-22(36-2)7-4-20)27(35)25(11-16-9-18(28)13-19(29)10-16)31-26(34)12-17-15-30-24-8-5-21(33)14-23(17)24/h3-10,13-15,25,30,33H,11-12H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKeySNPJVLHULLMEKE-VWLOTQADSA-N
XLogP4.09
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide (CID 91864645) is (2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
The InChIKey is SNPJVLHULLMEKE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25F2N3O4/c1-32(20-3-6-22(36-2)7-4-20)27(35)25(11-16-9-18(28)13-19(29)10-16)31-26(34)12-17-15-30-24-8-5-21(33)14-23(17)24/h3-10,13-15,25,30,33H,11-12H2,1-2H3,(H,31,34)/t25-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide?
(2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 493.51 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]-N-(4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 91864645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).