3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid

C19H24N2O4 — CID 12507646

IUPAC3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid
SMILESCN(C)C(=O)CCC1(CCC(=O)O)OCCc2c1[nH]c1ccccc21
InChIInChI=1S/C19H24N2O4/c1-21(2)16(22)7-10-19(11-8-17(23)24)18-14(9-12-25-19)13-5-3-4-6-15(13)20-18/h3-6,20H,7-12H2,1-2H3,(H,23,24)
InChIKeyZNNZMINSWJCJPU-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.67
Rot. Bonds6

About 3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid

3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid (PubChem CID 12507646) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid
PubChem CID12507646
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid
SMILESCN(C)C(=O)CCC1(CCC(=O)O)OCCc2c1[nH]c1ccccc21
InChIInChI=1S/C19H24N2O4/c1-21(2)16(22)7-10-19(11-8-17(23)24)18-14(9-12-25-19)13-5-3-4-6-15(13)20-18/h3-6,20H,7-12H2,1-2H3,(H,23,24)
InChIKeyZNNZMINSWJCJPU-UHFFFAOYSA-N
XLogP2.67
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid with MolForge

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Related Compounds

2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)ethanol
CID 59639732
N,N-dimethyl-2-(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)ethanamine;oxalic acid
CID 3044833
acetic acid;(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)methanol
CID 22766912
3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid
CID 70534137
1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxamide
CID 12708178
1'-ethyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25062215
N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118711487
1'-butyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25062479
acetic acid;3-amino-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one
CID 154916173
1'-butyl-N,N-dimethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
CID 25062480
3-methyl-5-oxo-5-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpentanoic acid
CID 126473402
1-methyl-1-(2-oxo-2-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylethyl)urea
CID 135114267

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid (CID 12507646) is 3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid is CN(C)C(=O)CCC1(CCC(=O)O)OCCc2c1[nH]c1ccccc21.
What is the InChIKey of 3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid?
The InChIKey is ZNNZMINSWJCJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-21(2)16(22)7-10-19(11-8-17(23)24)18-14(9-12-25-19)13-5-3-4-6-15(13)20-18/h3-6,20H,7-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid?
3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid has a molecular weight of 344.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dimethylamino)-3-oxopropyl]-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]propanoic acid is sourced from PubChem (CID 12507646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).