(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide

C27H29N3O3 — CID 151821417

IUPAC(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide
SMILESCOc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H](N)c4ccccc4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C27H29N3O3/c1-16(2)24-20-15-19(29-27(31)25(28)17-8-6-5-7-9-17)11-12-21(20)30-26(24)18-10-13-22(32-3)23(14-18)33-4/h5-16,25,30H,28H2,1-4H3,(H,29,31)/t25-/m0/s1
InChIKeySCSASTCUJSMKTR-VWLOTQADSA-N
MW443.55 g/mol
LogP5.61
Rot. Bonds7

About (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide

(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide (PubChem CID 151821417) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide
PubChem CID151821417
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide
SMILESCOc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H](N)c4ccccc4)cc3c2C(C)C)cc1OC
InChIInChI=1S/C27H29N3O3/c1-16(2)24-20-15-19(29-27(31)25(28)17-8-6-5-7-9-17)11-12-21(20)30-26(24)18-10-13-22(32-3)23(14-18)33-4/h5-16,25,30H,28H2,1-4H3,(H,29,31)/t25-/m0/s1
InChIKeySCSASTCUJSMKTR-VWLOTQADSA-N
XLogP5.61
TPSA89.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(3,4-dimethoxyphenyl)-2-phenylacetamide
CID 24703599
N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]pyrrolidine-3-carboxamide
CID 151232986
methyl 2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indole-5-carboxylate
CID 154640119
3-amino-N-(3,4-dimethoxyphenyl)-2-methyl-3-phenylpropanamide
CID 119673644
(2R)-2-amino-N-(4-bromo-3-methoxyphenyl)-2-phenylacetamide
CID 81425486
2-(3,4-dimethoxyphenyl)-3-propan-2-yl-5-(1H-pyrrol-3-yl)-1H-indole
CID 150155217
1-[3-[3-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]phenyl]phenyl]-N-methylmethanamine
CID 175946590
(2S)-2-(benzhydrylamino)-N-(3,4-dimethoxyphenyl)propanamide
CID 9445871
N-[(2R,3R)-2-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]oxy]pyrrolidin-3-yl]acetamide
CID 156628620
N-[5-[(2-amino-2-phenylacetyl)amino]-2-methoxyphenyl]cyclohexanecarboxamide
CID 119327991
1-[5-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 175946593
2-[[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]oxy]-N-[(3R)-piperidin-3-yl]acetamide
CID 138688906

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide?
The IUPAC name of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide (CID 151821417) is (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide is COc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H](N)c4ccccc4)cc3c2C(C)C)cc1OC.
What is the InChIKey of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide?
The InChIKey is SCSASTCUJSMKTR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-16(2)24-20-15-19(29-27(31)25(28)17-8-6-5-7-9-17)11-12-21(20)30-26(24)18-10-13-22(32-3)23(14-18)33-4/h5-16,25,30H,28H2,1-4H3,(H,29,31)/t25-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide?
(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide has a molecular weight of 443.55 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)-3-propan-2-yl-1H-indol-5-yl]-2-phenylacetamide is sourced from PubChem (CID 151821417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).