[4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde

C31H33N3O3 — CID 166114854

IUPAC[4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde
SMILESC=O.C=O.CCc1ccccc1C(=C1CCN(C(=O)c2cncc3[nH]ccc23)CC1)c1ccccc1C
InChIInChI=1S/C29H29N3O.2CH2O/c1-3-21-9-5-7-11-24(21)28(23-10-6-4-8-20(23)2)22-13-16-32(17-14-22)29(33)26-18-30-19-27-25(26)12-15-31-27;2*1-2/h4-12,15,18-19,31H,3,13-14,16-17H2,1-2H3;2*1H2
InChIKeyRCVJCVCIQKCQDX-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.80
Rot. Bonds4

About [4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde

[4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde (PubChem CID 166114854) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is [4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde.

Molecular Properties

Compound Name[4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde
PubChem CID166114854
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name[4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde
SMILESC=O.C=O.CCc1ccccc1C(=C1CCN(C(=O)c2cncc3[nH]ccc23)CC1)c1ccccc1C
InChIInChI=1S/C29H29N3O.2CH2O/c1-3-21-9-5-7-11-24(21)28(23-10-6-4-8-20(23)2)22-13-16-32(17-14-22)29(33)26-18-30-19-27-25(26)12-15-31-27;2*1-2/h4-12,15,18-19,31H,3,13-14,16-17H2,1-2H3;2*1H2
InChIKeyRCVJCVCIQKCQDX-UHFFFAOYSA-N
XLogP5.80
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde?
The IUPAC name of [4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde (CID 166114854) is [4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde.
What is the SMILES notation for [4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde?
The canonical SMILES for [4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde is C=O.C=O.CCc1ccccc1C(=C1CCN(C(=O)c2cncc3[nH]ccc23)CC1)c1ccccc1C.
What is the InChIKey of [4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde?
The InChIKey is RCVJCVCIQKCQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O.2CH2O/c1-3-21-9-5-7-11-24(21)28(23-10-6-4-8-20(23)2)22-13-16-32(17-14-22)29(33)26-18-30-19-27-25(26)12-15-31-27;2*1-2/h4-12,15,18-19,31H,3,13-14,16-17H2,1-2H3;2*1H2.
What are the key properties of [4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde?
[4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde has a molecular weight of 495.62 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethylphenyl)-(2-methylphenyl)methylidene]piperidin-1-yl]-(1H-pyrrolo[2,3-c]pyridin-4-yl)methanone;formaldehyde is sourced from PubChem (CID 166114854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).