[(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate

C17H17NO2 — CID 71583746

IUPAC[(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate
SMILESC#CCN(CC#C)[C@@H]1C[C@H](OC(C)=O)c2ccccc21
InChIInChI=1S/C17H17NO2/c1-4-10-18(11-5-2)16-12-17(20-13(3)19)15-9-7-6-8-14(15)16/h1-2,6-9,16-17H,10-12H2,3H3/t16-,17+/m1/s1
InChIKeyVJRUUJPBCGJWQR-SJORKVTESA-N
MW267.33 g/mol
LogP2.30
Rot. Bonds4

About [(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate

[(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate (PubChem CID 71583746) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is [(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate.

Molecular Properties

Compound Name[(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate
PubChem CID71583746
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name[(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate
SMILESC#CCN(CC#C)[C@@H]1C[C@H](OC(C)=O)c2ccccc21
InChIInChI=1S/C17H17NO2/c1-4-10-18(11-5-2)16-12-17(20-13(3)19)15-9-7-6-8-14(15)16/h1-2,6-9,16-17H,10-12H2,3H3/t16-,17+/m1/s1
InChIKeyVJRUUJPBCGJWQR-SJORKVTESA-N
XLogP2.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-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

[(1S,3S)-3-methyl-2,3-dihydro-1H-inden-1-yl] acetate
CID 11961495
[(5R,10R)-5-acetyloxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-10-yl] acetate
CID 102118384
N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
CID 175678918
[(1R,3S)-3-(phenacylamino)-2,3-dihydro-1H-inden-1-yl] acetate
CID 58813153
propan-2-yl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-prop-2-ynylcarbamate
CID 46189995
3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one
CID 123897311
[(1R,4R)-4-(methylamino)-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
CID 67461460
N-(cyclohexylmethyl)-2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]acetamide
CID 55841446
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-prop-2-ynylamino]acetic acid
CID 79273583
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-ethoxyphenyl)sulfanyl-N-prop-2-ynylacetamide
CID 42962233
N-(4-acetylphenyl)-3-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]propanamide
CID 56524925
7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium
CID 134872418

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate?
The IUPAC name of [(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate (CID 71583746) is [(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate.
What is the SMILES notation for [(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate?
The canonical SMILES for [(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate is C#CCN(CC#C)[C@@H]1C[C@H](OC(C)=O)c2ccccc21.
What is the InChIKey of [(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate?
The InChIKey is VJRUUJPBCGJWQR-SJORKVTESA-N. The full InChI is InChI=1S/C17H17NO2/c1-4-10-18(11-5-2)16-12-17(20-13(3)19)15-9-7-6-8-14(15)16/h1-2,6-9,16-17H,10-12H2,3H3/t16-,17+/m1/s1.
What are the key properties of [(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate?
[(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate has a molecular weight of 267.33 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[bis(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-1-yl] acetate is sourced from PubChem (CID 71583746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).