3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal

C27H24N4O3 — CID 143880414

IUPAC3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal
SMILESCc1cnc2[nH]c3c(OCCCn4cccn4)ccc(-c4cccc(CC(=O)C=O)c4)c3c2c1
InChIInChI=1S/C27H24N4O3/c1-18-13-23-25-22(20-6-2-5-19(14-20)15-21(33)17-32)7-8-24(26(25)30-27(23)28-16-18)34-12-4-11-31-10-3-9-29-31/h2-3,5-10,13-14,16-17H,4,11-12,15H2,1H3,(H,28,30)
InChIKeyYPWKJMPMSIDGSZ-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.67
Rot. Bonds9

About 3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal

3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal (PubChem CID 143880414) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal.

Molecular Properties

Compound Name3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal
PubChem CID143880414
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal
SMILESCc1cnc2[nH]c3c(OCCCn4cccn4)ccc(-c4cccc(CC(=O)C=O)c4)c3c2c1
InChIInChI=1S/C27H24N4O3/c1-18-13-23-25-22(20-6-2-5-19(14-20)15-21(33)17-32)7-8-24(26(25)30-27(23)28-16-18)34-12-4-11-31-10-3-9-29-31/h2-3,5-10,13-14,16-17H,4,11-12,15H2,1H3,(H,28,30)
InChIKeyYPWKJMPMSIDGSZ-UHFFFAOYSA-N
XLogP4.67
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal?
The IUPAC name of 3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal (CID 143880414) is 3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal.
What is the SMILES notation for 3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal?
The canonical SMILES for 3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal is Cc1cnc2[nH]c3c(OCCCn4cccn4)ccc(-c4cccc(CC(=O)C=O)c4)c3c2c1.
What is the InChIKey of 3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal?
The InChIKey is YPWKJMPMSIDGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-18-13-23-25-22(20-6-2-5-19(14-20)15-21(33)17-32)7-8-24(26(25)30-27(23)28-16-18)34-12-4-11-31-10-3-9-29-31/h2-3,5-10,13-14,16-17H,4,11-12,15H2,1H3,(H,28,30).
What are the key properties of 3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal?
3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal has a molecular weight of 452.51 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal is sourced from PubChem (CID 143880414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).