1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone

C24H29N3O — CID 178185518

IUPAC1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone
SMILESCc1ccc(-c2cc3c(CC(=O)C4CCC(C(C)N)CC4)ccnc3[nH]2)cc1
InChIInChI=1S/C24H29N3O/c1-15-3-5-18(6-4-15)22-14-21-20(11-12-26-24(21)27-22)13-23(28)19-9-7-17(8-10-19)16(2)25/h3-6,11-12,14,16-17,19H,7-10,13,25H2,1-2H3,(H,26,27)
InChIKeyYDKVJGKWQFLKPI-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.80
Rot. Bonds5

About 1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone

1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone (PubChem CID 178185518) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone
PubChem CID178185518
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone
SMILESCc1ccc(-c2cc3c(CC(=O)C4CCC(C(C)N)CC4)ccnc3[nH]2)cc1
InChIInChI=1S/C24H29N3O/c1-15-3-5-18(6-4-15)22-14-21-20(11-12-26-24(21)27-22)13-23(28)19-9-7-17(8-10-19)16(2)25/h3-6,11-12,14,16-17,19H,7-10,13,25H2,1-2H3,(H,26,27)
InChIKeyYDKVJGKWQFLKPI-UHFFFAOYSA-N
XLogP4.80
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone?
The IUPAC name of 1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone (CID 178185518) is 1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone.
What is the SMILES notation for 1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone?
The canonical SMILES for 1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone is Cc1ccc(-c2cc3c(CC(=O)C4CCC(C(C)N)CC4)ccnc3[nH]2)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone?
The InChIKey is YDKVJGKWQFLKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c1-15-3-5-18(6-4-15)22-14-21-20(11-12-26-24(21)27-22)13-23(28)19-9-7-17(8-10-19)16(2)25/h3-6,11-12,14,16-17,19H,7-10,13,25H2,1-2H3,(H,26,27).
What are the key properties of 1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone?
1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone has a molecular weight of 375.52 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 178185518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).