4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde

C23H28N4O — CID 156575945

IUPAC4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde
SMILESC[C@H](N)C1CCC(C=O)(CNc2ccnc3[nH]c(-c4ccccc4)cc23)CC1
InChIInChI=1S/C23H28N4O/c1-16(24)17-7-10-23(15-28,11-8-17)14-26-20-9-12-25-22-19(20)13-21(27-22)18-5-3-2-4-6-18/h2-6,9,12-13,15-17H,7-8,10-11,14,24H2,1H3,(H2,25,26,27)/t16-,17?,23?/m0/s1
InChIKeyKRBFQSGHELSTIN-RJNZEALMSA-N
MW376.50 g/mol
LogP4.36
Rot. Bonds6

About 4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde

4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde (PubChem CID 156575945) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde
PubChem CID156575945
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde
SMILESC[C@H](N)C1CCC(C=O)(CNc2ccnc3[nH]c(-c4ccccc4)cc23)CC1
InChIInChI=1S/C23H28N4O/c1-16(24)17-7-10-23(15-28,11-8-17)14-26-20-9-12-25-22-19(20)13-21(27-22)18-5-3-2-4-6-18/h2-6,9,12-13,15-17H,7-8,10-11,14,24H2,1H3,(H2,25,26,27)/t16-,17?,23?/m0/s1
InChIKeyKRBFQSGHELSTIN-RJNZEALMSA-N
XLogP4.36
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde (CID 156575945) is 4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde is C[C@H](N)C1CCC(C=O)(CNc2ccnc3[nH]c(-c4ccccc4)cc23)CC1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde?
The InChIKey is KRBFQSGHELSTIN-RJNZEALMSA-N. The full InChI is InChI=1S/C23H28N4O/c1-16(24)17-7-10-23(15-28,11-8-17)14-26-20-9-12-25-22-19(20)13-21(27-22)18-5-3-2-4-6-18/h2-6,9,12-13,15-17H,7-8,10-11,14,24H2,1H3,(H2,25,26,27)/t16-,17?,23?/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde?
4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde has a molecular weight of 376.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-1-[[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 156575945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).