(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one

C27H35N3O2 — CID 8644960

IUPAC(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one
SMILESCOc1ccc([C@H](CN[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H35N3O2/c1-18-13-19(2)17-30(16-18)27(31)20(3)28-14-24(21-9-11-22(32-4)12-10-21)25-15-29-26-8-6-5-7-23(25)26/h5-12,15,18-20,24,28-29H,13-14,16-17H2,1-4H3/t18-,19-,20+,24-/m0/s1
InChIKeyNANZSAJDCBTVBI-KTIHBUSBSA-N
MW433.60 g/mol
LogP4.79
Rot. Bonds7

About (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one

(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one (PubChem CID 8644960) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one
PubChem CID8644960
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one
SMILESCOc1ccc([C@H](CN[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C27H35N3O2/c1-18-13-19(2)17-30(16-18)27(31)20(3)28-14-24(21-9-11-22(32-4)12-10-21)25-15-29-26-8-6-5-7-23(25)26/h5-12,15,18-20,24,28-29H,13-14,16-17H2,1-4H3/t18-,19-,20+,24-/m0/s1
InChIKeyNANZSAJDCBTVBI-KTIHBUSBSA-N
XLogP4.79
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one with MolForge

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Related Compounds

(2S)-1-(2,3-dihydroindol-1-yl)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one
CID 40988675
(2R)-N-cyclopropyl-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propanamide
CID 8644968
(2R)-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]-N-methylpropanamide
CID 8645036
(2R)-N-ethyl-2-[[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propanamide
CID 8645044
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558536
(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-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56542544
4-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 55790068
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]propanamide
CID 31216063
2-amino-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]pentanamide
CID 119266811
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]azetidine-2-carboxamide
CID 167880363

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one?
The IUPAC name of (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) is (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one?
The canonical SMILES for (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one is COc1ccc([C@H](CN[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one?
The InChIKey is NANZSAJDCBTVBI-KTIHBUSBSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-18-13-19(2)17-30(16-18)27(31)20(3)28-14-24(21-9-11-22(32-4)12-10-21)25-15-29-26-8-6-5-7-23(25)26/h5-12,15,18-20,24,28-29H,13-14,16-17H2,1-4H3/t18-,19-,20+,24-/m0/s1.
What are the key properties of (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one?
(2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one has a molecular weight of 433.60 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]amino]propan-1-one is sourced from PubChem (CID 8644960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).