N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide

C35H45N3O3 — CID 124544845

About N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide

N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide (PubChem CID 124544845) has the molecular formula C35H45N3O3 and a molecular weight of 555.76 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide
• PubChem CID: 124544845
• Molecular Formula: C35H45N3O3
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.35
• IUPAC Name: N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide
• SMILES: Cc1[nH]c2ccccc2c1[C@H]1[C@H](CC(=O)N(Cc2ccco2)C(C)(C)C(=O)NC23CC4CC(CC(C4)C2)C3)C1(C)C
• InChI: InChI=1S/C35H45N3O3/c1-21-30(26-10-6-7-11-28(26)36-21)31-27(33(31,2)3)16-29(39)38(20-25-9-8-12-41-25)34(4,5)32(40)37-35-17-22-13-23(18-35)15-24(14-22)19-35/h6-12,22-24,27,31,36H,13-20H2,1-5H3,(H,37,40)/t22?,23?,24?,27-,31+,35?/m0/s1
• InChIKey: ABCCAKKMLCATPH-PUYJYCBBSA-N
• XLogP: 7.09
• TPSA: 78.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide?

The IUPAC name of N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide (CID 124544845) is N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide.

What is the SMILES notation for N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide?

The canonical SMILES for N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide is Cc1[nH]c2ccccc2c1[C@H]1[C@H](CC(=O)N(Cc2ccco2)C(C)(C)C(=O)NC23CC4CC(CC(C4)C2)C3)C1(C)C.

What is the InChIKey of N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide?

The InChIKey is ABCCAKKMLCATPH-PUYJYCBBSA-N. The full InChI is InChI=1S/C35H45N3O3/c1-21-30(26-10-6-7-11-28(26)36-21)31-27(33(31,2)3)16-29(39)38(20-25-9-8-12-41-25)34(4,5)32(40)37-35-17-22-13-23(18-35)15-24(14-22)19-35/h6-12,22-24,27,31,36H,13-20H2,1-5H3,(H,37,40)/t22?,23?,24?,27-,31+,35?/m0/s1.

What are the key properties of N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide?

N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide has a molecular weight of 555.76 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-2-[[2-[(1S,3S)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]-2-methylpropanamide is sourced from PubChem (CID 124544845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).