1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride

C45H61Cl3N6O4 — CID 158418424

IUPAC1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride
SMILESCC(C)(C)OC(=O)NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.Cl.Cl.Cl.NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.[2H]C.[2H]C
InChIInChI=1S/C24H29N3O3.C19H21N3O.2CH4.3ClH/c1-24(2,3)30-23(29)27-16-19-7-5-4-6-17(19)8-10-20(28)11-9-18-12-14-25-22-21(18)13-15-26-22;20-13-16-4-2-1-3-14(16)5-7-17(23)8-6-15-9-11-21-19-18(15)10-12-22-19;;;;;/h4-7,12-15H,8-11,16H2,1-3H3,(H,25,26)(H,27,29);1-4,9-12H,5-8,13,20H2,(H,21,22);2*1H4;3*1H/i;;2*1D;;;
InChIKeyRYRAJISQCSNOLG-FGILLYPBSA-N
MW858.39 g/mol
LogP10.42
Rot. Bonds15

About 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride

1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride (PubChem CID 158418424) has the molecular formula C45H61Cl3N6O4 and a molecular weight of 858.39 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride
PubChem CID158418424
Molecular FormulaC45H61Cl3N6O4
Molecular Weight858.39 g/mol
Exact Mass856.39
IUPAC Name1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride
SMILESCC(C)(C)OC(=O)NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.Cl.Cl.Cl.NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.[2H]C.[2H]C
InChIInChI=1S/C24H29N3O3.C19H21N3O.2CH4.3ClH/c1-24(2,3)30-23(29)27-16-19-7-5-4-6-17(19)8-10-20(28)11-9-18-12-14-25-22-21(18)13-15-26-22;20-13-16-4-2-1-3-14(16)5-7-17(23)8-6-15-9-11-21-19-18(15)10-12-22-19;;;;;/h4-7,12-15H,8-11,16H2,1-3H3,(H,25,26)(H,27,29);1-4,9-12H,5-8,13,20H2,(H,21,22);2*1H4;3*1H/i;;2*1D;;;
InChIKeyRYRAJISQCSNOLG-FGILLYPBSA-N
XLogP10.42
TPSA155.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.39
LogP ≤ 510.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride with MolForge

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Related Compounds

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CID 155566803
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US9814704, Example 151
CID 66778774

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride (CID 158418424) is 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride is CC(C)(C)OC(=O)NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.Cl.Cl.Cl.NCc1ccccc1CCC(=O)CCc1ccnc2[nH]ccc12.[2H]C.[2H]C.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride?
The InChIKey is RYRAJISQCSNOLG-FGILLYPBSA-N. The full InChI is InChI=1S/C24H29N3O3.C19H21N3O.2CH4.3ClH/c1-24(2,3)30-23(29)27-16-19-7-5-4-6-17(19)8-10-20(28)11-9-18-12-14-25-22-21(18)13-15-26-22;20-13-16-4-2-1-3-14(16)5-7-17(23)8-6-15-9-11-21-19-18(15)10-12-22-19;;;;;/h4-7,12-15H,8-11,16H2,1-3H3,(H,25,26)(H,27,29);1-4,9-12H,5-8,13,20H2,(H,21,22);2*1H4;3*1H/i;;2*1D;;;.
What are the key properties of 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride?
1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride has a molecular weight of 858.39 g/mol, XLogP of 10.42, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentan-3-one;tert-butyl N-[[2-[3-oxo-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentyl]phenyl]methyl]carbamate;deuteriomethane;trihydrochloride is sourced from PubChem (CID 158418424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).