[1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid

C24H27N5O4 — CID 142685657

IUPAC[1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid
SMILESCOc1cc2c(-c3cc4c(CN5CC(CNC(=O)O)C5)ccnc4[nH]3)cn(C)c2cc1OC
InChIInChI=1S/C24H27N5O4/c1-28-13-18(17-7-21(32-2)22(33-3)8-20(17)28)19-6-16-15(4-5-25-23(16)27-19)12-29-10-14(11-29)9-26-24(30)31/h4-8,13-14,26H,9-12H2,1-3H3,(H,25,27)(H,30,31)
InChIKeyQCIYMGGAVYGCLM-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.44
Rot. Bonds7

About [1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid

[1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid (PubChem CID 142685657) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is [1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid
PubChem CID142685657
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name[1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid
SMILESCOc1cc2c(-c3cc4c(CN5CC(CNC(=O)O)C5)ccnc4[nH]3)cn(C)c2cc1OC
InChIInChI=1S/C24H27N5O4/c1-28-13-18(17-7-21(32-2)22(33-3)8-20(17)28)19-6-16-15(4-5-25-23(16)27-19)12-29-10-14(11-29)9-26-24(30)31/h4-8,13-14,26H,9-12H2,1-3H3,(H,25,27)(H,30,31)
InChIKeyQCIYMGGAVYGCLM-UHFFFAOYSA-N
XLogP3.44
TPSA104.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid (CID 142685657) is [1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid is COc1cc2c(-c3cc4c(CN5CC(CNC(=O)O)C5)ccnc4[nH]3)cn(C)c2cc1OC.
What is the InChIKey of [1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid?
The InChIKey is QCIYMGGAVYGCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-28-13-18(17-7-21(32-2)22(33-3)8-20(17)28)19-6-16-15(4-5-25-23(16)27-19)12-29-10-14(11-29)9-26-24(30)31/h4-8,13-14,26H,9-12H2,1-3H3,(H,25,27)(H,30,31).
What are the key properties of [1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid?
[1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid has a molecular weight of 449.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(5,6-dimethoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]methyl]azetidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 142685657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).