2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde

C19H19NO4 — CID 57409552

IUPAC2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde
SMILESCOc1cc2c(cc1O)[nH]c1c(CC=C(C)C)c(O)c(C=O)cc12
InChIInChI=1S/C19H19NO4/c1-10(2)4-5-12-18-14(6-11(9-21)19(12)23)13-7-17(24-3)16(22)8-15(13)20-18/h4,6-9,20,22-23H,5H2,1-3H3
InChIKeyMQUWQKZFHAMFOL-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.06
Rot. Bonds4

About 2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde

2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde (PubChem CID 57409552) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde.

Molecular Properties

Compound Name2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde
PubChem CID57409552
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde
SMILESCOc1cc2c(cc1O)[nH]c1c(CC=C(C)C)c(O)c(C=O)cc12
InChIInChI=1S/C19H19NO4/c1-10(2)4-5-12-18-14(6-11(9-21)19(12)23)13-7-17(24-3)16(22)8-15(13)20-18/h4,6-9,20,22-23H,5H2,1-3H3
InChIKeyMQUWQKZFHAMFOL-UHFFFAOYSA-N
XLogP4.06
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde?
The IUPAC name of 2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde (CID 57409552) is 2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde.
What is the SMILES notation for 2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde?
The canonical SMILES for 2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde is COc1cc2c(cc1O)[nH]c1c(CC=C(C)C)c(O)c(C=O)cc12.
What is the InChIKey of 2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde?
The InChIKey is MQUWQKZFHAMFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-10(2)4-5-12-18-14(6-11(9-21)19(12)23)13-7-17(24-3)16(22)8-15(13)20-18/h4,6-9,20,22-23H,5H2,1-3H3.
What are the key properties of 2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde?
2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde has a molecular weight of 325.36 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde is sourced from PubChem (CID 57409552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).