methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C27H32N4O4 — CID 45159968

IUPACmethyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCCCC3)cnc2n1CC1CCCO1
InChIInChI=1S/C27H32N4O4/c1-34-27(33)24-23(30-26(32)18-9-4-2-5-10-18)22-15-20(29-19-11-6-3-7-12-19)16-28-25(22)31(24)17-21-13-8-14-35-21/h2,4-5,9-10,15-16,19,21,29H,3,6-8,11-14,17H2,1H3,(H,30,32)
InChIKeyYXYINBJHBAVALM-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.00
Rot. Bonds7

About methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159968) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45159968
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Namemethyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCCCC3)cnc2n1CC1CCCO1
InChIInChI=1S/C27H32N4O4/c1-34-27(33)24-23(30-26(32)18-9-4-2-5-10-18)22-15-20(29-19-11-6-3-7-12-19)16-28-25(22)31(24)17-21-13-8-14-35-21/h2,4-5,9-10,15-16,19,21,29H,3,6-8,11-14,17H2,1H3,(H,30,32)
InChIKeyYXYINBJHBAVALM-UHFFFAOYSA-N
XLogP5.00
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159968) is methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCCCC3)cnc2n1CC1CCCO1.
What is the InChIKey of methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is YXYINBJHBAVALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-34-27(33)24-23(30-26(32)18-9-4-2-5-10-18)22-15-20(29-19-11-6-3-7-12-19)16-28-25(22)31(24)17-21-13-8-14-35-21/h2,4-5,9-10,15-16,19,21,29H,3,6-8,11-14,17H2,1H3,(H,30,32).
What are the key properties of methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-5-(cyclohexylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).