3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol

C23H15ClN4OS — CID 177186087

IUPAC3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol
SMILESOc1[nH]c2ccc(-c3cncs3)cc2c1/C(=N/c1ccnc(Cl)c1)c1ccccc1
InChIInChI=1S/C23H15ClN4OS/c24-20-11-16(8-9-26-20)27-22(14-4-2-1-3-5-14)21-17-10-15(19-12-25-13-30-19)6-7-18(17)28-23(21)29/h1-13,28-29H/b27-22+
InChIKeyQKMKOJQFQVPBCH-HPNDGRJYSA-N
MW430.92 g/mol
LogP6.21
Rot. Bonds4

About 3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol

3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol (PubChem CID 177186087) has the molecular formula C23H15ClN4OS and a molecular weight of 430.92 g/mol. Its IUPAC name is 3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol.

Molecular Properties

Compound Name3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol
PubChem CID177186087
Molecular FormulaC23H15ClN4OS
Molecular Weight430.92 g/mol
Exact Mass430.07
IUPAC Name3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol
SMILESOc1[nH]c2ccc(-c3cncs3)cc2c1/C(=N/c1ccnc(Cl)c1)c1ccccc1
InChIInChI=1S/C23H15ClN4OS/c24-20-11-16(8-9-26-20)27-22(14-4-2-1-3-5-14)21-17-10-15(19-12-25-13-30-19)6-7-18(17)28-23(21)29/h1-13,28-29H/b27-22+
InChIKeyQKMKOJQFQVPBCH-HPNDGRJYSA-N
XLogP6.21
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol?
The IUPAC name of 3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol (CID 177186087) is 3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol.
What is the SMILES notation for 3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol?
The canonical SMILES for 3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol is Oc1[nH]c2ccc(-c3cncs3)cc2c1/C(=N/c1ccnc(Cl)c1)c1ccccc1.
What is the InChIKey of 3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol?
The InChIKey is QKMKOJQFQVPBCH-HPNDGRJYSA-N. The full InChI is InChI=1S/C23H15ClN4OS/c24-20-11-16(8-9-26-20)27-22(14-4-2-1-3-5-14)21-17-10-15(19-12-25-13-30-19)6-7-18(17)28-23(21)29/h1-13,28-29H/b27-22+.
What are the key properties of 3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol?
3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol has a molecular weight of 430.92 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-chloro-4-pyridinyl)-C-phenylcarbonimidoyl]-5-(1,3-thiazol-5-yl)-1H-indol-2-ol is sourced from PubChem (CID 177186087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).