(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one

C28H29N3O2 — CID 40988675

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one
SMILESCOc1ccc([C@@H](CN[C@@H](C)C(=O)N2CCc3ccccc32)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H29N3O2/c1-19(28(32)31-16-15-21-7-3-6-10-27(21)31)29-17-24(20-11-13-22(33-2)14-12-20)25-18-30-26-9-5-4-8-23(25)26/h3-14,18-19,24,29-30H,15-17H2,1-2H3/t19-,24+/m0/s1
InChIKeyQNNUETBTSYFVHJ-YADARESESA-N
MW439.56 g/mol
LogP4.88
Rot. Bonds7

About (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one

(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one (PubChem CID 40988675) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one
PubChem CID40988675
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one
SMILESCOc1ccc([C@@H](CN[C@@H](C)C(=O)N2CCc3ccccc32)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C28H29N3O2/c1-19(28(32)31-16-15-21-7-3-6-10-27(21)31)29-17-24(20-11-13-22(33-2)14-12-20)25-18-30-26-9-5-4-8-23(25)26/h3-14,18-19,24,29-30H,15-17H2,1-2H3/t19-,24+/m0/s1
InChIKeyQNNUETBTSYFVHJ-YADARESESA-N
XLogP4.88
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]propan-1-one
CID 8645646
(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one
CID 8644960
(2R)-N-ethyl-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propanamide
CID 8645044
(2R)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-N-methylpropanamide
CID 8645036
(2R)-N-cyclopropyl-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propanamide
CID 8644968
(2R)-N-cyclohexyl-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-N-methylpropanamide
CID 8645004
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]butanamide
CID 31818454
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
2-(2,5-dioxopyrrolidin-1-yl)-N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
CID 9006913
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 41057882
1-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 40880801
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558536

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one (CID 40988675) is (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one is COc1ccc([C@@H](CN[C@@H](C)C(=O)N2CCc3ccccc32)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one?
The InChIKey is QNNUETBTSYFVHJ-YADARESESA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19(28(32)31-16-15-21-7-3-6-10-27(21)31)29-17-24(20-11-13-22(33-2)14-12-20)25-18-30-26-9-5-4-8-23(25)26/h3-14,18-19,24,29-30H,15-17H2,1-2H3/t19-,24+/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one has a molecular weight of 439.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one is sourced from PubChem (CID 40988675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).