[(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium

C25H31N5O+2 — CID 117072010

IUPAC[(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium
SMILES[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC[NH+](Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H29N5O/c26-22(13-17-14-27-23-7-3-1-5-20(17)23)25(31)29-19-9-11-30(12-10-19)16-18-15-28-24-8-4-2-6-21(18)24/h1-8,14-15,19,22,27-28H,9-13,16,26H2,(H,29,31)/p+2/t22-/m0/s1
InChIKeyYLGBZXMOCLUOKZ-QFIPXVFZSA-P
MW417.56 g/mol
LogP1.17
Rot. Bonds6

About [(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium

[(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium (PubChem CID 117072010) has the molecular formula C25H31N5O+2 and a molecular weight of 417.56 g/mol. Its IUPAC name is [(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium
PubChem CID117072010
Molecular FormulaC25H31N5O+2
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name[(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium
SMILES[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC[NH+](Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H29N5O/c26-22(13-17-14-27-23-7-3-1-5-20(17)23)25(31)29-19-9-11-30(12-10-19)16-18-15-28-24-8-4-2-6-21(18)24/h1-8,14-15,19,22,27-28H,9-13,16,26H2,(H,29,31)/p+2/t22-/m0/s1
InChIKeyYLGBZXMOCLUOKZ-QFIPXVFZSA-P
XLogP1.17
TPSA92.76 Ų
H-Bond Donors5
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 101

Analyze [(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

[1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl] carbamate
CID 175275526
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
3-(pyrrolidin-1-ium-1-ylmethyl)-1H-indole
CID 6947990
[(2S)-1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium chloride
CID 10708151
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
3-[[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 5053632
N-(2,3-dihydro-1H-inden-2-yl)-3-(1H-indol-3-yl)-2-methylpropanamide
CID 70208719
phenyl N-[1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3136694
N-cyclopropyl-3-(1H-indol-3-yl)-2-(propylsulfamoylamino)propanamide
CID 110625954
2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium (CID 117072010) is [(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium is [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC[NH+](Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of [(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium?
The InChIKey is YLGBZXMOCLUOKZ-QFIPXVFZSA-P. The full InChI is InChI=1S/C25H29N5O/c26-22(13-17-14-27-23-7-3-1-5-20(17)23)25(31)29-19-9-11-30(12-10-19)16-18-15-28-24-8-4-2-6-21(18)24/h1-8,14-15,19,22,27-28H,9-13,16,26H2,(H,29,31)/p+2/t22-/m0/s1.
What are the key properties of [(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium?
[(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium has a molecular weight of 417.56 g/mol, XLogP of 1.17, 6 rotatable bonds, 5 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1H-indol-3-yl)-1-[[1-(1H-indol-3-ylmethyl)piperidin-1-ium-4-yl]amino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 117072010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).