2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde

C20H27NO2 — CID 58329916

IUPAC2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde
SMILES[2H]c1c(C)c(CCC)c2[nH]c3c(c2c1[2H])CCO[C@@]3(CC=O)C(C)C
InChIInChI=1S/C20H27NO2/c1-5-6-15-14(4)7-8-16-17-9-12-23-20(10-11-22,13(2)3)19(17)21-18(15)16/h7-8,11,13,21H,5-6,9-10,12H2,1-4H3/t20-/m0/s1/i7D,8D
InChIKeyPDKLVFMYJCYKRY-AWGLKUBXSA-N
MW315.45 g/mol
LogP4.44
Rot. Bonds5

About 2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde

2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde (PubChem CID 58329916) has the molecular formula C20H27NO2 and a molecular weight of 315.45 g/mol. Its IUPAC name is 2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde
PubChem CID58329916
Molecular FormulaC20H27NO2
Molecular Weight315.45 g/mol
Exact Mass315.22
IUPAC Name2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde
SMILES[2H]c1c(C)c(CCC)c2[nH]c3c(c2c1[2H])CCO[C@@]3(CC=O)C(C)C
InChIInChI=1S/C20H27NO2/c1-5-6-15-14(4)7-8-16-17-9-12-23-20(10-11-22,13(2)3)19(17)21-18(15)16/h7-8,11,13,21H,5-6,9-10,12H2,1-4H3/t20-/m0/s1/i7D,8D
InChIKeyPDKLVFMYJCYKRY-AWGLKUBXSA-N
XLogP4.44
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde?
The IUPAC name of 2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde (CID 58329916) is 2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde is [2H]c1c(C)c(CCC)c2[nH]c3c(c2c1[2H])CCO[C@@]3(CC=O)C(C)C.
What is the InChIKey of 2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde?
The InChIKey is PDKLVFMYJCYKRY-AWGLKUBXSA-N. The full InChI is InChI=1S/C20H27NO2/c1-5-6-15-14(4)7-8-16-17-9-12-23-20(10-11-22,13(2)3)19(17)21-18(15)16/h7-8,11,13,21H,5-6,9-10,12H2,1-4H3/t20-/m0/s1/i7D,8D.
What are the key properties of 2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde?
2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde has a molecular weight of 315.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5,6-dideuterio-7-methyl-1-propan-2-yl-8-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetaldehyde is sourced from PubChem (CID 58329916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).