tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

C23H32ClFN4O3 — CID 170003172

IUPACtert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCc1[nH]c2c(COCN)cc(F)c(N3CCC4CCN(C(=O)OC(C)(C)C)C4C3)c2c1Cl
InChIInChI=1S/C23H32ClFN4O3/c1-13-19(24)18-20(27-13)15(11-31-12-26)9-16(25)21(18)28-7-5-14-6-8-29(17(14)10-28)22(30)32-23(2,3)4/h9,14,17,27H,5-8,10-12,26H2,1-4H3
InChIKeyNMENMQWOWUKQSQ-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 170003172) has the molecular formula C23H32ClFN4O3 and a molecular weight of 466.99 g/mol. Its IUPAC name is tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID170003172
Molecular FormulaC23H32ClFN4O3
Molecular Weight466.99 g/mol
Exact Mass466.21
IUPAC Nametert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCc1[nH]c2c(COCN)cc(F)c(N3CCC4CCN(C(=O)OC(C)(C)C)C4C3)c2c1Cl
InChIInChI=1S/C23H32ClFN4O3/c1-13-19(24)18-20(27-13)15(11-31-12-26)9-16(25)21(18)28-7-5-14-6-8-29(17(14)10-28)22(30)32-23(2,3)4/h9,14,17,27H,5-8,10-12,26H2,1-4H3
InChIKeyNMENMQWOWUKQSQ-UHFFFAOYSA-N
XLogP4.54
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate (CID 170003172) is tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is Cc1[nH]c2c(COCN)cc(F)c(N3CCC4CCN(C(=O)OC(C)(C)C)C4C3)c2c1Cl.
What is the InChIKey of tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is NMENMQWOWUKQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClFN4O3/c1-13-19(24)18-20(27-13)15(11-31-12-26)9-16(25)21(18)28-7-5-14-6-8-29(17(14)10-28)22(30)32-23(2,3)4/h9,14,17,27H,5-8,10-12,26H2,1-4H3.
What are the key properties of tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 466.99 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[7-(aminomethoxymethyl)-3-chloro-5-fluoro-2-methyl-1H-indol-4-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 170003172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).