tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde

C30H36ClF2N5O4 — CID 177172040

IUPACtert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde
SMILESCOc1cc(F)cnc1N1CCN(C=O)CC1.Cc1cc2c(C3=CCCCN3C(=O)OC(C)(C)C)cc(Cl)c(F)c2[nH]1
InChIInChI=1S/C19H22ClFN2O2.C11H14FN3O2/c1-11-9-13-12(10-14(20)16(21)17(13)22-11)15-7-5-6-8-23(15)18(24)25-19(2,3)4;1-17-10-6-9(12)7-13-11(10)15-4-2-14(8-16)3-5-15/h7,9-10,22H,5-6,8H2,1-4H3;6-8H,2-5H2,1H3
InChIKeyAZSANSZXBWJNPO-UHFFFAOYSA-N
MW604.10 g/mol
LogP6.15
Rot. Bonds4

About tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde

tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde (PubChem CID 177172040) has the molecular formula C30H36ClF2N5O4 and a molecular weight of 604.10 g/mol. Its IUPAC name is tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Nametert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde
PubChem CID177172040
Molecular FormulaC30H36ClF2N5O4
Molecular Weight604.10 g/mol
Exact Mass603.24
IUPAC Nametert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde
SMILESCOc1cc(F)cnc1N1CCN(C=O)CC1.Cc1cc2c(C3=CCCCN3C(=O)OC(C)(C)C)cc(Cl)c(F)c2[nH]1
InChIInChI=1S/C19H22ClFN2O2.C11H14FN3O2/c1-11-9-13-12(10-14(20)16(21)17(13)22-11)15-7-5-6-8-23(15)18(24)25-19(2,3)4;1-17-10-6-9(12)7-13-11(10)15-4-2-14(8-16)3-5-15/h7,9-10,22H,5-6,8H2,1-4H3;6-8H,2-5H2,1H3
InChIKeyAZSANSZXBWJNPO-UHFFFAOYSA-N
XLogP6.15
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.10
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde?
The IUPAC name of tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde (CID 177172040) is tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde.
What is the SMILES notation for tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde?
The canonical SMILES for tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde is COc1cc(F)cnc1N1CCN(C=O)CC1.Cc1cc2c(C3=CCCCN3C(=O)OC(C)(C)C)cc(Cl)c(F)c2[nH]1.
What is the InChIKey of tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde?
The InChIKey is AZSANSZXBWJNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O2.C11H14FN3O2/c1-11-9-13-12(10-14(20)16(21)17(13)22-11)15-7-5-6-8-23(15)18(24)25-19(2,3)4;1-17-10-6-9(12)7-13-11(10)15-4-2-14(8-16)3-5-15/h7,9-10,22H,5-6,8H2,1-4H3;6-8H,2-5H2,1H3.
What are the key properties of tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde?
tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde has a molecular weight of 604.10 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(6-chloro-7-fluoro-2-methyl-1H-indol-4-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 177172040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).