tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate

C27H29ClN4O3 — CID 58087340

IUPACtert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
SMILESCCOC(c1ccc(N(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C27H29ClN4O3/c1-5-34-24(22-16-31-25-21(22)7-6-14-29-25)19-10-13-23(30-15-19)32(26(33)35-27(2,3)4)17-18-8-11-20(28)12-9-18/h6-16,24H,5,17H2,1-4H3,(H,29,31)
InChIKeyCPCZIZFRCBVAFM-UHFFFAOYSA-N
MW493.01 g/mol
LogP6.68
Rot. Bonds7

About tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate

tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate (PubChem CID 58087340) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
PubChem CID58087340
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Nametert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
SMILESCCOC(c1ccc(N(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)nc1)c1c[nH]c2ncccc12
InChIInChI=1S/C27H29ClN4O3/c1-5-34-24(22-16-31-25-21(22)7-6-14-29-25)19-10-13-23(30-15-19)32(26(33)35-27(2,3)4)17-18-8-11-20(28)12-9-18/h6-16,24H,5,17H2,1-4H3,(H,29,31)
InChIKeyCPCZIZFRCBVAFM-UHFFFAOYSA-N
XLogP6.68
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate (CID 58087340) is tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate is CCOC(c1ccc(N(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)nc1)c1c[nH]c2ncccc12.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
The InChIKey is CPCZIZFRCBVAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-5-34-24(22-16-31-25-21(22)7-6-14-29-25)19-10-13-23(30-15-19)32(26(33)35-27(2,3)4)17-18-8-11-20(28)12-9-18/h6-16,24H,5,17H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate?
tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate has a molecular weight of 493.01 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 58087340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).