methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate

C23H28N2O3 — CID 3734771

IUPACmethyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28N2O3/c1-28-21(26)20(9-17-13-24-19-5-3-2-4-18(17)19)25-22(27)23-10-14-6-15(11-23)8-16(7-14)12-23/h2-5,13-16,20,24H,6-12H2,1H3,(H,25,27)
InChIKeyKVOPAWWXZAQLDK-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.58
Rot. Bonds5

About methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate

methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 3734771) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID3734771
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28N2O3/c1-28-21(26)20(9-17-13-24-19-5-3-2-4-18(17)19)25-22(27)23-10-14-6-15(11-23)8-16(7-14)12-23/h2-5,13-16,20,24H,6-12H2,1H3,(H,25,27)
InChIKeyKVOPAWWXZAQLDK-UHFFFAOYSA-N
XLogP3.58
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate (CID 3734771) is methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is KVOPAWWXZAQLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-28-21(26)20(9-17-13-24-19-5-3-2-4-18(17)19)25-22(27)23-10-14-6-15(11-23)8-16(7-14)12-23/h2-5,13-16,20,24H,6-12H2,1H3,(H,25,27).
What are the key properties of methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate?
methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 380.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3734771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).