methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate

C24H23ClFN5O3 — CID 59354218

IUPACmethyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate
SMILESCOCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2cc(C(=O)OC)[nH]c2c1
InChIInChI=1S/C24H23ClFN5O3/c1-33-9-3-8-27-22-17(13-28-24(31-22)29-16-6-7-19(26)18(25)12-16)14-4-5-15-11-21(23(32)34-2)30-20(15)10-14/h4-7,10-13,30H,3,8-9H2,1-2H3,(H2,27,28,29,31)
InChIKeyMFCMMHPUHWQPEI-UHFFFAOYSA-N
MW483.93 g/mol
LogP5.40
Rot. Bonds9

About methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate

methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate (PubChem CID 59354218) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate
PubChem CID59354218
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Namemethyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate
SMILESCOCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2cc(C(=O)OC)[nH]c2c1
InChIInChI=1S/C24H23ClFN5O3/c1-33-9-3-8-27-22-17(13-28-24(31-22)29-16-6-7-19(26)18(25)12-16)14-4-5-15-11-21(23(32)34-2)30-20(15)10-14/h4-7,10-13,30H,3,8-9H2,1-2H3,(H2,27,28,29,31)
InChIKeyMFCMMHPUHWQPEI-UHFFFAOYSA-N
XLogP5.40
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate (CID 59354218) is methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate is COCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2cc(C(=O)OC)[nH]c2c1.
What is the InChIKey of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate?
The InChIKey is MFCMMHPUHWQPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-33-9-3-8-27-22-17(13-28-24(31-22)29-16-6-7-19(26)18(25)12-16)14-4-5-15-11-21(23(32)34-2)30-20(15)10-14/h4-7,10-13,30H,3,8-9H2,1-2H3,(H2,27,28,29,31).
What are the key properties of methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate?
methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate has a molecular weight of 483.93 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 59354218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).