2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate

C28H34N4O4 — CID 146564857

IUPAC2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate
SMILESC[N+](C)(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(CC(=O)[O-])Cc2ccccc2C1
InChIInChI=1S/C28H34N4O4/c1-32(2,3)13-12-29-26(35)24(14-21-18-30-23-11-7-6-10-22(21)23)31-27(36)28(17-25(33)34)15-19-8-4-5-9-20(19)16-28/h4-11,18,24,30H,12-17H2,1-3H3,(H2-,29,31,33,34,35,36)/t24-/m0/s1
InChIKeyZWUYTZXMUXACGI-DEOSSOPVSA-N
MW490.60 g/mol
LogP0.94
Rot. Bonds10

About 2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate

2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 146564857) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

Compound Name2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate
PubChem CID146564857
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate
SMILESC[N+](C)(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(CC(=O)[O-])Cc2ccccc2C1
InChIInChI=1S/C28H34N4O4/c1-32(2,3)13-12-29-26(35)24(14-21-18-30-23-11-7-6-10-22(21)23)31-27(36)28(17-25(33)34)15-19-8-4-5-9-20(19)16-28/h4-11,18,24,30H,12-17H2,1-3H3,(H2-,29,31,33,34,35,36)/t24-/m0/s1
InChIKeyZWUYTZXMUXACGI-DEOSSOPVSA-N
XLogP0.94
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[6-[3-(dimethylamino)prop-1-ynyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid;2-[2-[[3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 174207810
2-[2-[[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135337288
N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 111433482
N-(2,3-dihydro-1H-inden-2-yl)-3-(1H-indol-3-yl)-2-methylpropanamide
CID 70208719
[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
CID 25198995
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 35352621
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897
N-[(2R)-1-[[(1R)-1-acetamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-aminopiperidine-4-carboxamide
CID 10984260
[1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 101453989
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 122376497
(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 7109465

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate?
The IUPAC name of 2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate (CID 146564857) is 2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate.
What is the SMILES notation for 2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate?
The canonical SMILES for 2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate is C[N+](C)(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(CC(=O)[O-])Cc2ccccc2C1.
What is the InChIKey of 2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate?
The InChIKey is ZWUYTZXMUXACGI-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-32(2,3)13-12-29-26(35)24(14-21-18-30-23-11-7-6-10-22(21)23)31-27(36)28(17-25(33)34)15-19-8-4-5-9-20(19)16-28/h4-11,18,24,30H,12-17H2,1-3H3,(H2-,29,31,33,34,35,36)/t24-/m0/s1.
What are the key properties of 2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate?
2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 490.60 g/mol, XLogP of 0.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-(trimethylazaniumyl)ethylamino]propan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 146564857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).