N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide

C28H41N3O2 — CID 42704873

IUPACN-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide
SMILESCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C28H41N3O2/c1-5-6-7-8-13-25(32)30-24(14-20-17-29-23-12-10-9-11-22(20)23)26(33)31-19-28(4)16-21(31)15-27(2,3)18-28/h9-12,17,21,24,29H,5-8,13-16,18-19H2,1-4H3,(H,30,32)
InChIKeyYSPRXMQFGYJMIU-UHFFFAOYSA-N
MW451.66 g/mol
LogP5.59
Rot. Bonds9

About N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide

N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide (PubChem CID 42704873) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide
PubChem CID42704873
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC NameN-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide
SMILESCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C28H41N3O2/c1-5-6-7-8-13-25(32)30-24(14-20-17-29-23-12-10-9-11-22(20)23)26(33)31-19-28(4)16-21(31)15-27(2,3)18-28/h9-12,17,21,24,29H,5-8,13-16,18-19H2,1-4H3,(H,30,32)
InChIKeyYSPRXMQFGYJMIU-UHFFFAOYSA-N
XLogP5.59
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide with MolForge

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Related Compounds

4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 154808721
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 54399451
2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 122376498
calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 110187486

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide (CID 42704873) is N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide is CCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide?
The InChIKey is YSPRXMQFGYJMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-5-6-7-8-13-25(32)30-24(14-20-17-29-23-12-10-9-11-22(20)23)26(33)31-19-28(4)16-21(31)15-27(2,3)18-28/h9-12,17,21,24,29H,5-8,13-16,18-19H2,1-4H3,(H,30,32).
What are the key properties of N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide?
N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide has a molecular weight of 451.66 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propan-2-yl]heptanamide is sourced from PubChem (CID 42704873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).