2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

C31H37N3O3 — CID 10323690

IUPAC2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
SMILESCC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIInChI=1S/C31H37N3O3/c1-31(18-25-19-33-27-10-6-5-9-26(25)27,29(35)32-12-11-20-7-3-2-4-8-20)34-30(36)37-28-23-14-21-13-22(16-23)17-24(28)15-21/h2-10,19,21-24,28,33H,11-18H2,1H3,(H,32,35)(H,34,36)
InChIKeyRGFJPHVCLXSEHE-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.38
Rot. Bonds8

About 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate (PubChem CID 10323690) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Name2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
PubChem CID10323690
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
SMILESCC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1
InChIInChI=1S/C31H37N3O3/c1-31(18-25-19-33-27-10-6-5-9-26(25)27,29(35)32-12-11-20-7-3-2-4-8-20)34-30(36)37-28-23-14-21-13-22(16-23)17-24(28)15-21/h2-10,19,21-24,28,33H,11-18H2,1H3,(H,32,35)(H,34,36)
InChIKeyRGFJPHVCLXSEHE-UHFFFAOYSA-N
XLogP5.38
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
The IUPAC name of 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate (CID 10323690) is 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate.
What is the SMILES notation for 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
The canonical SMILES for 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate is CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
The InChIKey is RGFJPHVCLXSEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-31(18-25-19-33-27-10-6-5-9-26(25)27,29(35)32-12-11-20-7-3-2-4-8-20)34-30(36)37-28-23-14-21-13-22(16-23)17-24(28)15-21/h2-10,19,21-24,28,33H,11-18H2,1H3,(H,32,35)(H,34,36).
What are the key properties of 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?
2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate has a molecular weight of 499.66 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate is sourced from PubChem (CID 10323690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).