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

C27H26N4 — CID 149416554

IUPAC4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc(C)cc3)ncc3c2ccn3CC2CCNCC2)cc1
InChIInChI=1S/C27H26N4/c1-19-3-5-22(6-4-19)27-26(21-7-9-23(28-2)10-8-21)24-13-16-31(25(24)17-30-27)18-20-11-14-29-15-12-20/h3-10,13,16-17,20,29H,11-12,14-15,18H2,1H3
InChIKeyYSHGMFOTBRHMPQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.23
Rot. Bonds4

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

4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine (PubChem CID 149416554) has the molecular formula C27H26N4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine
PubChem CID149416554
Molecular FormulaC27H26N4
Molecular Weight406.53 g/mol
Exact Mass406.22
IUPAC Name4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc(C)cc3)ncc3c2ccn3CC2CCNCC2)cc1
InChIInChI=1S/C27H26N4/c1-19-3-5-22(6-4-19)27-26(21-7-9-23(28-2)10-8-21)24-13-16-31(25(24)17-30-27)18-20-11-14-29-15-12-20/h3-10,13,16-17,20,29H,11-12,14-15,18H2,1H3
InChIKeyYSHGMFOTBRHMPQ-UHFFFAOYSA-N
XLogP6.23
TPSA34.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.23
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-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline
CID 153493456
4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine
CID 153493394
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
4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163714160
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-(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)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine?
The IUPAC name of 4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine (CID 149416554) is 4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine?
The canonical SMILES for 4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine is [C-]#[N+]c1ccc(-c2c(-c3ccc(C)cc3)ncc3c2ccn3CC2CCNCC2)cc1.
What is the InChIKey of 4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine?
The InChIKey is YSHGMFOTBRHMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4/c1-19-3-5-22(6-4-19)27-26(21-7-9-23(28-2)10-8-21)24-13-16-31(25(24)17-30-27)18-20-11-14-29-15-12-20/h3-10,13,16-17,20,29H,11-12,14-15,18H2,1H3.
What are the key properties of 4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine?
4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine has a molecular weight of 406.53 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 149416554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).