[7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone

C28H27N3O — CID 143121537

IUPAC[7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone
SMILESO=C(C1=CC2=CC=NC(N(Cc3ccccc3)CC3C=CC=CC3)C2N1)c1ccccc1
InChIInChI=1S/C28H27N3O/c32-27(23-14-8-3-9-15-23)25-18-24-16-17-29-28(26(24)30-25)31(19-21-10-4-1-5-11-21)20-22-12-6-2-7-13-22/h1-12,14-18,22,26,28,30H,13,19-20H2
InChIKeyFYNJDJIZHBLKAY-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.70
Rot. Bonds7

About [7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone

[7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone (PubChem CID 143121537) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is [7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone
PubChem CID143121537
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name[7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone
SMILESO=C(C1=CC2=CC=NC(N(Cc3ccccc3)CC3C=CC=CC3)C2N1)c1ccccc1
InChIInChI=1S/C28H27N3O/c32-27(23-14-8-3-9-15-23)25-18-24-16-17-29-28(26(24)30-25)31(19-21-10-4-1-5-11-21)20-22-12-6-2-7-13-22/h1-12,14-18,22,26,28,30H,13,19-20H2
InChIKeyFYNJDJIZHBLKAY-UHFFFAOYSA-N
XLogP4.70
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone?
The IUPAC name of [7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone (CID 143121537) is [7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone.
What is the SMILES notation for [7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone?
The canonical SMILES for [7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone is O=C(C1=CC2=CC=NC(N(Cc3ccccc3)CC3C=CC=CC3)C2N1)c1ccccc1.
What is the InChIKey of [7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone?
The InChIKey is FYNJDJIZHBLKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c32-27(23-14-8-3-9-15-23)25-18-24-16-17-29-28(26(24)30-25)31(19-21-10-4-1-5-11-21)20-22-12-6-2-7-13-22/h1-12,14-18,22,26,28,30H,13,19-20H2.
What are the key properties of [7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone?
[7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone has a molecular weight of 421.54 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[benzyl(cyclohexa-2,4-dien-1-ylmethyl)amino]-7,7a-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-phenylmethanone is sourced from PubChem (CID 143121537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).