1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde

C18H19NO4 — CID 162946327

IUPAC1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde
SMILESCC(C)(O)C(O)Cc1c(O)c(C=O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C18H19NO4/c1-18(2,23)15(21)8-13-16-12(7-10(9-20)17(13)22)11-5-3-4-6-14(11)19-16/h3-7,9,15,19,21-23H,8H2,1-2H3
InChIKeyDMPQDPLOVMIJQU-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.51
Rot. Bonds4

About 1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde

1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde (PubChem CID 162946327) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde
PubChem CID162946327
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde
SMILESCC(C)(O)C(O)Cc1c(O)c(C=O)cc2c1[nH]c1ccccc12
InChIInChI=1S/C18H19NO4/c1-18(2,23)15(21)8-13-16-12(7-10(9-20)17(13)22)11-5-3-4-6-14(11)19-16/h3-7,9,15,19,21-23H,8H2,1-2H3
InChIKeyDMPQDPLOVMIJQU-UHFFFAOYSA-N
XLogP2.51
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,7-dihydroxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde
CID 15767846
3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-9H-carbazol-2-ol
CID 134816367
9H-carbazole-1-carbaldehyde
CID 11745551
3-methyl-9H-pyrido[3,4-b]indole-1-carbaldehyde
CID 82394891
1-(3-amino-9H-carbazol-1-yl)-2-methylpropan-2-ol;hydrochloride
CID 121268602
1-[1-(3-formyl-9H-carbazol-1-yl)ethyl]-9H-carbazole-3-carbaldehyde
CID 23282236
4-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1H-quinolin-2-one
CID 5338262
6-hydroxy-5,7,10-trimethyl-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),2,5,7,9,13,15,17-octaen-4-one
CID 91810447
1-propyl-9H-carbazole-3-carbaldehyde
CID 174900118
4-[(3-ethenyl-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carbaldehyde;methanol
CID 177224717
3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-5-methyl-1H-quinolin-2-one
CID 126484468
5-methyl-11H-benzo[a]carbazole
CID 6454977

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde?
The IUPAC name of 1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde (CID 162946327) is 1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde.
What is the SMILES notation for 1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde?
The canonical SMILES for 1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde is CC(C)(O)C(O)Cc1c(O)c(C=O)cc2c1[nH]c1ccccc12.
What is the InChIKey of 1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde?
The InChIKey is DMPQDPLOVMIJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-18(2,23)15(21)8-13-16-12(7-10(9-20)17(13)22)11-5-3-4-6-14(11)19-16/h3-7,9,15,19,21-23H,8H2,1-2H3.
What are the key properties of 1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde?
1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde has a molecular weight of 313.35 g/mol, XLogP of 2.51, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxy-3-methylbutyl)-2-hydroxy-9H-carbazole-3-carbaldehyde is sourced from PubChem (CID 162946327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).