4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine

C28H30N4O2 — CID 67147725

IUPAC4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine
SMILESCOc1cc2c(-c3cc4c(CC(CCN)c5ccccc5)ccnc4[nH]3)cn(C)c2cc1OC
InChIInChI=1S/C28H30N4O2/c1-32-17-23(22-15-26(33-2)27(34-3)16-25(22)32)24-14-21-20(10-12-30-28(21)31-24)13-19(9-11-29)18-7-5-4-6-8-18/h4-8,10,12,14-17,19H,9,11,13,29H2,1-3H3,(H,30,31)
InChIKeyZVFSLIQYDOFUAB-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.41
Rot. Bonds8

About 4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine

4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine (PubChem CID 67147725) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine.

Molecular Properties

Compound Name4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine
PubChem CID67147725
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine
SMILESCOc1cc2c(-c3cc4c(CC(CCN)c5ccccc5)ccnc4[nH]3)cn(C)c2cc1OC
InChIInChI=1S/C28H30N4O2/c1-32-17-23(22-15-26(33-2)27(34-3)16-25(22)32)24-14-21-20(10-12-30-28(21)31-24)13-19(9-11-29)18-7-5-4-6-8-18/h4-8,10,12,14-17,19H,9,11,13,29H2,1-3H3,(H,30,31)
InChIKeyZVFSLIQYDOFUAB-UHFFFAOYSA-N
XLogP5.41
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine?
The IUPAC name of 4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine (CID 67147725) is 4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine.
What is the SMILES notation for 4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine?
The canonical SMILES for 4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine is COc1cc2c(-c3cc4c(CC(CCN)c5ccccc5)ccnc4[nH]3)cn(C)c2cc1OC.
What is the InChIKey of 4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine?
The InChIKey is ZVFSLIQYDOFUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-32-17-23(22-15-26(33-2)27(34-3)16-25(22)32)24-14-21-20(10-12-30-28(21)31-24)13-19(9-11-29)18-7-5-4-6-8-18/h4-8,10,12,14-17,19H,9,11,13,29H2,1-3H3,(H,30,31).
What are the key properties of 4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine?
4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine has a molecular weight of 454.57 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-phenylbutan-1-amine is sourced from PubChem (CID 67147725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).