4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline

C26H25N5 — CID 153493456

IUPAC4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc(N)cc3)ncc3c2ccn3CC2CCNCC2)cc1
InChIInChI=1S/C26H25N5/c1-28-22-8-4-19(5-9-22)25-23-12-15-31(17-18-10-13-29-14-11-18)24(23)16-30-26(25)20-2-6-21(27)7-3-20/h2-9,12,15-16,18,29H,10-11,13-14,17,27H2
InChIKeyRCJJUKNUQAYCDJ-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.50
Rot. Bonds4

About 4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline

4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline (PubChem CID 153493456) has the molecular formula C26H25N5 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline.

Molecular Properties

Compound Name4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline
PubChem CID153493456
Molecular FormulaC26H25N5
Molecular Weight407.52 g/mol
Exact Mass407.21
IUPAC Name4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc(N)cc3)ncc3c2ccn3CC2CCNCC2)cc1
InChIInChI=1S/C26H25N5/c1-28-22-8-4-19(5-9-22)25-23-12-15-31(17-18-10-13-29-14-11-18)24(23)16-30-26(25)20-2-6-21(27)7-3-20/h2-9,12,15-16,18,29H,10-11,13-14,17,27H2
InChIKeyRCJJUKNUQAYCDJ-UHFFFAOYSA-N
XLogP5.50
TPSA60.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-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
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
4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163714160

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline?
The IUPAC name of 4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline (CID 153493456) is 4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline.
What is the SMILES notation for 4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline?
The canonical SMILES for 4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline is [C-]#[N+]c1ccc(-c2c(-c3ccc(N)cc3)ncc3c2ccn3CC2CCNCC2)cc1.
What is the InChIKey of 4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline?
The InChIKey is RCJJUKNUQAYCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5/c1-28-22-8-4-19(5-9-22)25-23-12-15-31(17-18-10-13-29-14-11-18)24(23)16-30-26(25)20-2-6-21(27)7-3-20/h2-9,12,15-16,18,29H,10-11,13-14,17,27H2.
What are the key properties of 4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline?
4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline has a molecular weight of 407.52 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline is sourced from PubChem (CID 153493456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).