4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine

C29H30N4 — CID 153493394

IUPAC4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc(C(C)C)cc3)ncc3c2ccn3CC2CCNCC2)cc1
InChIInChI=1S/C29H30N4/c1-20(2)22-4-6-24(7-5-22)29-28(23-8-10-25(30-3)11-9-23)26-14-17-33(27(26)18-32-29)19-21-12-15-31-16-13-21/h4-11,14,17-18,20-21,31H,12-13,15-16,19H2,1-2H3
InChIKeyRHPAXYTZMMMSNZ-UHFFFAOYSA-N
MW434.59 g/mol
LogP7.04
Rot. Bonds5

About 4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine

4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine (PubChem CID 153493394) has the molecular formula C29H30N4 and a molecular weight of 434.59 g/mol. Its IUPAC name is 4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine
PubChem CID153493394
Molecular FormulaC29H30N4
Molecular Weight434.59 g/mol
Exact Mass434.25
IUPAC Name4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc(C(C)C)cc3)ncc3c2ccn3CC2CCNCC2)cc1
InChIInChI=1S/C29H30N4/c1-20(2)22-4-6-24(7-5-22)29-28(23-8-10-25(30-3)11-9-23)26-14-17-33(27(26)18-32-29)19-21-12-15-31-16-13-21/h4-11,14,17-18,20-21,31H,12-13,15-16,19H2,1-2H3
InChIKeyRHPAXYTZMMMSNZ-UHFFFAOYSA-N
XLogP7.04
TPSA34.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine
CID 149416554
4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline
CID 153493456
2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol
CID 153493393
1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one
CID 161082616
7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 153493427
4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474947
4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
CID 153493379
4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474822
5-(1-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
CID 153493473
5-(2-ethylindazol-5-yl)-4-(3-fluoro-4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridine
CID 153493478
4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163714160
4-(2-fluoro-4-isocyanophenyl)-5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridine
CID 153493459

Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine?
The IUPAC name of 4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine (CID 153493394) is 4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine?
The canonical SMILES for 4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine is [C-]#[N+]c1ccc(-c2c(-c3ccc(C(C)C)cc3)ncc3c2ccn3CC2CCNCC2)cc1.
What is the InChIKey of 4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine?
The InChIKey is RHPAXYTZMMMSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4/c1-20(2)22-4-6-24(7-5-22)29-28(23-8-10-25(30-3)11-9-23)26-14-17-33(27(26)18-32-29)19-21-12-15-31-16-13-21/h4-11,14,17-18,20-21,31H,12-13,15-16,19H2,1-2H3.
What are the key properties of 4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine?
4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine has a molecular weight of 434.59 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 153493394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).