2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate

C32H39N3O3 — CID 10279334

IUPAC2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCN(CCc1ccccc1)C(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H39N3O3/c1-32(19-26-20-33-28-11-7-6-10-27(26)28,30(36)35(2)13-12-21-8-4-3-5-9-21)34-31(37)38-29-24-15-22-14-23(17-24)18-25(29)16-22/h3-11,20,22-25,29,33H,12-19H2,1-2H3,(H,34,37)
InChIKeyRWYRVKCRGAUKIQ-UHFFFAOYSA-N
MW513.68 g/mol
LogP5.72
Rot. Bonds8

About 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate

2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10279334) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID10279334
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCN(CCc1ccccc1)C(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C32H39N3O3/c1-32(19-26-20-33-28-11-7-6-10-27(26)28,30(36)35(2)13-12-21-8-4-3-5-9-21)34-31(37)38-29-24-15-22-14-23(17-24)18-25(29)16-22/h3-11,20,22-25,29,33H,12-19H2,1-2H3,(H,34,37)
InChIKeyRWYRVKCRGAUKIQ-UHFFFAOYSA-N
XLogP5.72
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.72
H-Bond Donors ≤ 52
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-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate (CID 10279334) is 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate is CN(CCc1ccccc1)C(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is RWYRVKCRGAUKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-32(19-26-20-33-28-11-7-6-10-27(26)28,30(36)35(2)13-12-21-8-4-3-5-9-21)34-31(37)38-29-24-15-22-14-23(17-24)18-25(29)16-22/h3-11,20,22-25,29,33H,12-19H2,1-2H3,(H,34,37).
What are the key properties of 2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate?
2-adamantyl N-[3-(1H-indol-3-yl)-2-methyl-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 513.68 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 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-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10279334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).