5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde

C22H25N3O2 — CID 149008985

IUPAC5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde
SMILESCc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(C=O)nc2)CCN(C)C1
InChIInChI=1S/C22H25N3O2/c1-15-4-7-20-18(10-15)19-12-24(3)9-8-21(19)25(20)14-22(2,27)16-5-6-17(13-26)23-11-16/h4-7,10-11,13,27H,8-9,12,14H2,1-3H3
InChIKeyQBDRXFDYXHNTER-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.05
Rot. Bonds4

About 5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde

5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde (PubChem CID 149008985) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde
PubChem CID149008985
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde
SMILESCc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(C=O)nc2)CCN(C)C1
InChIInChI=1S/C22H25N3O2/c1-15-4-7-20-18(10-15)19-12-24(3)9-8-21(19)25(20)14-22(2,27)16-5-6-17(13-26)23-11-16/h4-7,10-11,13,27H,8-9,12,14H2,1-3H3
InChIKeyQBDRXFDYXHNTER-UHFFFAOYSA-N
XLogP3.05
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9822631
3-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 11212029
5-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-fluorobenzoic acid
CID 11247290
3-[4-(1-Butyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-benzoic acid
CID 44392599
1-cyclohexyl-3-methyl-2-(pyridin-2-yl)-1H-indole-5-carboxylic acid
CID 44416835
6-fluoro-5-methyl-3-(6-oxo-3H-pyridin-5-yl)-1-(quinolin-3-ylmethyl)indole-2-carboxylic acid
CID 78225321
5-(carboxymethyl)-2-ethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 112719791
1-[1-[2-(Hydroxymethyl)phenyl]indolizin-3-yl]ethanone
CID 127026579
1-[1-[2-(Hydroxymethyl)phenyl]-7-methylindolizin-3-yl]ethanone
CID 127026583
1-[1-[2-(Hydroxymethyl)phenyl]-7-morpholin-4-ylindolizin-3-yl]ethanone
CID 127026589
2-[3-Cyano-1-(2-methoxyethyl)indol-5-yl]pyridine-4-carboxylic acid
CID 51353129
US9682968, Example-17-18
CID 90468041

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde?
The IUPAC name of 5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde (CID 149008985) is 5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde.
What is the SMILES notation for 5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde?
The canonical SMILES for 5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde is Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(C=O)nc2)CCN(C)C1.
What is the InChIKey of 5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde?
The InChIKey is QBDRXFDYXHNTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-4-7-20-18(10-15)19-12-24(3)9-8-21(19)25(20)14-22(2,27)16-5-6-17(13-26)23-11-16/h4-7,10-11,13,27H,8-9,12,14H2,1-3H3.
What are the key properties of 5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde?
5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde has a molecular weight of 363.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]pyridine-2-carbaldehyde is sourced from PubChem (CID 149008985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).