10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde

C22H21N5O2 — CID 57399780

IUPAC10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde
SMILESO=Cc1c[nH]c2c1ccc1c3ccccc3n(CCCCn3cc(CO)nn3)c12
InChIInChI=1S/C22H21N5O2/c28-13-15-11-23-21-17(15)7-8-19-18-5-1-2-6-20(18)27(22(19)21)10-4-3-9-26-12-16(14-29)24-25-26/h1-2,5-8,11-13,23,29H,3-4,9-10,14H2
InChIKeyLEKFNUHVYFCLDC-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.65
Rot. Bonds7

About 10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde

10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde (PubChem CID 57399780) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde.

Molecular Properties

Compound Name10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde
PubChem CID57399780
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde
SMILESO=Cc1c[nH]c2c1ccc1c3ccccc3n(CCCCn3cc(CO)nn3)c12
InChIInChI=1S/C22H21N5O2/c28-13-15-11-23-21-17(15)7-8-19-18-5-1-2-6-20(18)27(22(19)21)10-4-3-9-26-12-16(14-29)24-25-26/h1-2,5-8,11-13,23,29H,3-4,9-10,14H2
InChIKeyLEKFNUHVYFCLDC-UHFFFAOYSA-N
XLogP3.65
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde?
The IUPAC name of 10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde (CID 57399780) is 10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde.
What is the SMILES notation for 10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde?
The canonical SMILES for 10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde is O=Cc1c[nH]c2c1ccc1c3ccccc3n(CCCCn3cc(CO)nn3)c12.
What is the InChIKey of 10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde?
The InChIKey is LEKFNUHVYFCLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c28-13-15-11-23-21-17(15)7-8-19-18-5-1-2-6-20(18)27(22(19)21)10-4-3-9-26-12-16(14-29)24-25-26/h1-2,5-8,11-13,23,29H,3-4,9-10,14H2.
What are the key properties of 10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde?
10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde has a molecular weight of 387.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-1H-pyrrolo[2,3-a]carbazole-3-carbaldehyde is sourced from PubChem (CID 57399780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).