[4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate

C27H18N4O3 — CID 118510475

IUPAC[4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate
SMILESN#Cc1cncc(-c2cccc(-c3ccc(OC(=O)O)cc3)c2)c1Nc1cccc2[nH]ccc12
InChIInChI=1S/C27H18N4O3/c28-14-20-15-29-16-23(26(20)31-25-6-2-5-24-22(25)11-12-30-24)19-4-1-3-18(13-19)17-7-9-21(10-8-17)34-27(32)33/h1-13,15-16,30H,(H,29,31)(H,32,33)
InChIKeyZVNMVGOAMFCXAH-UHFFFAOYSA-N
MW446.47 g/mol
LogP6.57
Rot. Bonds5

About [4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate

[4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 118510475) has the molecular formula C27H18N4O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is [4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate
PubChem CID118510475
Molecular FormulaC27H18N4O3
Molecular Weight446.47 g/mol
Exact Mass446.14
IUPAC Name[4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate
SMILESN#Cc1cncc(-c2cccc(-c3ccc(OC(=O)O)cc3)c2)c1Nc1cccc2[nH]ccc12
InChIInChI=1S/C27H18N4O3/c28-14-20-15-29-16-23(26(20)31-25-6-2-5-24-22(25)11-12-30-24)19-4-1-3-18(13-19)17-7-9-21(10-8-17)34-27(32)33/h1-13,15-16,30H,(H,29,31)(H,32,33)
InChIKeyZVNMVGOAMFCXAH-UHFFFAOYSA-N
XLogP6.57
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate (CID 118510475) is [4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate is N#Cc1cncc(-c2cccc(-c3ccc(OC(=O)O)cc3)c2)c1Nc1cccc2[nH]ccc12.
What is the InChIKey of [4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is ZVNMVGOAMFCXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O3/c28-14-20-15-29-16-23(26(20)31-25-6-2-5-24-22(25)11-12-30-24)19-4-1-3-18(13-19)17-7-9-21(10-8-17)34-27(32)33/h1-13,15-16,30H,(H,29,31)(H,32,33).
What are the key properties of [4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate?
[4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 446.47 g/mol, XLogP of 6.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-cyano-4-(1H-indol-4-ylamino)-3-pyridinyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 118510475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).