tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate

C21H22N4O2 — CID 68513183

IUPACtert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate
SMILESCn1cc(-c2cc3cccnc3[nH]2)c2cc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C21H22N4O2/c1-21(2,3)27-20(26)23-14-7-8-18-15(11-14)16(12-25(18)4)17-10-13-6-5-9-22-19(13)24-17/h5-12H,1-4H3,(H,22,24)(H,23,26)
InChIKeyPMHVRQIEKSJLPW-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.07
Rot. Bonds2

About tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate

tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate (PubChem CID 68513183) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate
PubChem CID68513183
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Nametert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate
SMILESCn1cc(-c2cc3cccnc3[nH]2)c2cc(NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C21H22N4O2/c1-21(2,3)27-20(26)23-14-7-8-18-15(11-14)16(12-25(18)4)17-10-13-6-5-9-22-19(13)24-17/h5-12H,1-4H3,(H,22,24)(H,23,26)
InChIKeyPMHVRQIEKSJLPW-UHFFFAOYSA-N
XLogP5.07
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate (CID 68513183) is tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate is Cn1cc(-c2cc3cccnc3[nH]2)c2cc(NC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate?
The InChIKey is PMHVRQIEKSJLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-21(2,3)27-20(26)23-14-7-8-18-15(11-14)16(12-25(18)4)17-10-13-6-5-9-22-19(13)24-17/h5-12H,1-4H3,(H,22,24)(H,23,26).
What are the key properties of tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate?
tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate has a molecular weight of 362.43 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-5-yl]carbamate is sourced from PubChem (CID 68513183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).