[1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate

C29H40N6O3 — CID 170100530

IUPAC[1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate
SMILESCOc1cncc2[nH]cc(CCN(C)C(C)Cn3cc(CCN(C)C(C)C)c4c(OC(C)=O)cncc43)c12
InChIInChI=1S/C29H40N6O3/c1-19(2)33(5)10-9-23-18-35(25-14-31-16-27(29(23)25)38-21(4)36)17-20(3)34(6)11-8-22-12-32-24-13-30-15-26(37-7)28(22)24/h12-16,18-20,32H,8-11,17H2,1-7H3
InChIKeyGAPZISKSRPYWHX-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.29
Rot. Bonds12

About [1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate

[1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate (PubChem CID 170100530) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is [1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate.

Molecular Properties

Compound Name[1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate
PubChem CID170100530
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC Name[1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate
SMILESCOc1cncc2[nH]cc(CCN(C)C(C)Cn3cc(CCN(C)C(C)C)c4c(OC(C)=O)cncc43)c12
InChIInChI=1S/C29H40N6O3/c1-19(2)33(5)10-9-23-18-35(25-14-31-16-27(29(23)25)38-21(4)36)17-20(3)34(6)11-8-22-12-32-24-13-30-15-26(37-7)28(22)24/h12-16,18-20,32H,8-11,17H2,1-7H3
InChIKeyGAPZISKSRPYWHX-UHFFFAOYSA-N
XLogP4.29
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate with MolForge

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Related Compounds

N-[2-(5-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl]-N-methylpropan-2-amine
CID 171724883
3-[2-(dimethylamino)ethyl]-1H-pyrrolo[2,3-c]pyridin-4-ol
CID 163393165
[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl] propanoate
CID 169222529
N-methyl-N-[2-(1H-pyrrolo[3,2-c]pyridin-3-yl)ethyl]propan-2-amine
CID 167469236
[3-(2-aminoethyl)-1H-pyrrolo[2,3-c]pyridin-4-yl] hexyl carbonate
CID 170376753
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 132988764
[3-[2-deuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164700571
[3-[2-(dimethylamino)ethyl]-6-(3-methylbut-2-enyl)-1H-indol-4-yl] propanoate
CID 164872831
[3-[2-[[benzyl-[3-(dimethylamino)propyl]amino]-ethylamino]ethyl]-1H-indol-4-yl] acetate
CID 177084987
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethyl ethyl carbonate
CID 176589116
5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 164968602

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate?
The IUPAC name of [1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate (CID 170100530) is [1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate.
What is the SMILES notation for [1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate?
The canonical SMILES for [1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate is COc1cncc2[nH]cc(CCN(C)C(C)Cn3cc(CCN(C)C(C)C)c4c(OC(C)=O)cncc43)c12.
What is the InChIKey of [1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate?
The InChIKey is GAPZISKSRPYWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3/c1-19(2)33(5)10-9-23-18-35(25-14-31-16-27(29(23)25)38-21(4)36)17-20(3)34(6)11-8-22-12-32-24-13-30-15-26(37-7)28(22)24/h12-16,18-20,32H,8-11,17H2,1-7H3.
What are the key properties of [1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate?
[1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate has a molecular weight of 520.68 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-(4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethyl-methylamino]propyl]-3-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolo[2,3-c]pyridin-4-yl] acetate is sourced from PubChem (CID 170100530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).