methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate

C23H30N2O2 — CID 46933271

IUPACmethyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O2/c1-27-22(26)21(9-18-13-24-20-5-3-2-4-19(18)20)25-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h2-5,13,15-17,21,24-25H,6-12,14H2,1H3/t15?,16?,17?,21-,23?/m0/s1
InChIKeyGFLRVMQLKYSFJM-RWENRRORSA-N
MW366.50 g/mol
LogP4.06
Rot. Bonds6

About methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 46933271) has the molecular formula C23H30N2O2 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID46933271
Molecular FormulaC23H30N2O2
Molecular Weight366.50 g/mol
Exact Mass366.23
IUPAC Namemethyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O2/c1-27-22(26)21(9-18-13-24-20-5-3-2-4-19(18)20)25-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h2-5,13,15-17,21,24-25H,6-12,14H2,1H3/t15?,16?,17?,21-,23?/m0/s1
InChIKeyGFLRVMQLKYSFJM-RWENRRORSA-N
XLogP4.06
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 42632390
benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 6737186
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 53306565
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 3-(1H-indol-3-yl)-2-[(2-sulfido-1,3,2-dithiaphospholan-2-ium-2-yl)amino]propanoate
CID 102009011
methyl (2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 10620877
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
[[2-(1-adamantyl)acetyl]amino] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175525717
methyl (2S)-2-[di(propan-2-yloxy)phosphorylmethylamino]-3-(1H-indol-3-yl)propanoate
CID 122215678
(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 7109465
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate (CID 46933271) is methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is GFLRVMQLKYSFJM-RWENRRORSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-27-22(26)21(9-18-13-24-20-5-3-2-4-19(18)20)25-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h2-5,13,15-17,21,24-25H,6-12,14H2,1H3/t15?,16?,17?,21-,23?/m0/s1.
What are the key properties of methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 366.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1-adamantylmethylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 46933271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).