propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate

C25H28N2O2 — CID 177491773

IUPACpropan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CN1Cc2c(ccn2C)CC1c1ccccc1
InChIInChI=1S/C25H28N2O2/c1-18(2)29-25(28)22-12-8-7-11-21(22)16-27-17-24-20(13-14-26(24)3)15-23(27)19-9-5-4-6-10-19/h4-14,18,23H,15-17H2,1-3H3
InChIKeyHNSLAMGKIDDUTN-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.89
Rot. Bonds5

About propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate

propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate (PubChem CID 177491773) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate
PubChem CID177491773
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Namepropan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CN1Cc2c(ccn2C)CC1c1ccccc1
InChIInChI=1S/C25H28N2O2/c1-18(2)29-25(28)22-12-8-7-11-21(22)16-27-17-24-20(13-14-26(24)3)15-23(27)19-9-5-4-6-10-19/h4-14,18,23H,15-17H2,1-3H3
InChIKeyHNSLAMGKIDDUTN-UHFFFAOYSA-N
XLogP4.89
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate?
The IUPAC name of propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate (CID 177491773) is propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate?
The canonical SMILES for propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate is CC(C)OC(=O)c1ccccc1CN1Cc2c(ccn2C)CC1c1ccccc1.
What is the InChIKey of propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate?
The InChIKey is HNSLAMGKIDDUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-18(2)29-25(28)22-12-8-7-11-21(22)16-27-17-24-20(13-14-26(24)3)15-23(27)19-9-5-4-6-10-19/h4-14,18,23H,15-17H2,1-3H3.
What are the key properties of propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate?
propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate has a molecular weight of 388.51 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1-methyl-5-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)methyl]benzoate is sourced from PubChem (CID 177491773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).