(3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C21H19N5O2 — CID 161144076

IUPAC(3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESN#Cc1cccc(COC(=O)Nc2cnc3[nH]cc(C4=CCNCC4)c3c2)c1
InChIInChI=1S/C21H19N5O2/c22-10-14-2-1-3-15(8-14)13-28-21(27)26-17-9-18-19(12-25-20(18)24-11-17)16-4-6-23-7-5-16/h1-4,8-9,11-12,23H,5-7,13H2,(H,24,25)(H,26,27)
InChIKeyATVBVCXCYCLKJG-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.56
Rot. Bonds4

About (3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

(3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 161144076) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID161144076
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name(3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESN#Cc1cccc(COC(=O)Nc2cnc3[nH]cc(C4=CCNCC4)c3c2)c1
InChIInChI=1S/C21H19N5O2/c22-10-14-2-1-3-15(8-14)13-28-21(27)26-17-9-18-19(12-25-20(18)24-11-17)16-4-6-23-7-5-16/h1-4,8-9,11-12,23H,5-7,13H2,(H,24,25)(H,26,27)
InChIKeyATVBVCXCYCLKJG-UHFFFAOYSA-N
XLogP3.56
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluorophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 141415791
tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162202100
benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 163953018
[5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate
CID 174778767
3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carbonitrile;hydrochloride
CID 154728760
2-[4-[5-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetic acid
CID 11953086
(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate
CID 174778758
benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 134445682
(E)-N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 135237798
N-[3-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-cyanobenzamide;molecular hydrogen
CID 159097299
benzyl N-(4-cyanophenyl)carbamate
CID 4935649

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of (3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 161144076) is (3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for (3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for (3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is N#Cc1cccc(COC(=O)Nc2cnc3[nH]cc(C4=CCNCC4)c3c2)c1.
What is the InChIKey of (3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is ATVBVCXCYCLKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c22-10-14-2-1-3-15(8-14)13-28-21(27)26-17-9-18-19(12-25-20(18)24-11-17)16-4-6-23-7-5-16/h1-4,8-9,11-12,23H,5-7,13H2,(H,24,25)(H,26,27).
What are the key properties of (3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
(3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 373.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 161144076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).