tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate

C29H34ClF2N5O4 — CID 176811220

IUPACtert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(Cl)c(F)c3[nH]2)CC1
InChIInChI=1S/C29H34ClF2N5O4/c1-29(2,3)41-28(39)37-7-5-17(6-8-37)19-14-21(30)24(32)25-20(19)15-22(34-25)27(38)36-11-9-35(10-12-36)26-23(40-4)13-18(31)16-33-26/h13-17,34H,5-12H2,1-4H3
InChIKeyZXKJWYXIYZMUEE-UHFFFAOYSA-N
MW590.07 g/mol
LogP5.58
Rot. Bonds4

About tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate (PubChem CID 176811220) has the molecular formula C29H34ClF2N5O4 and a molecular weight of 590.07 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate
PubChem CID176811220
Molecular FormulaC29H34ClF2N5O4
Molecular Weight590.07 g/mol
Exact Mass589.23
IUPAC Nametert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(Cl)c(F)c3[nH]2)CC1
InChIInChI=1S/C29H34ClF2N5O4/c1-29(2,3)41-28(39)37-7-5-17(6-8-37)19-14-21(30)24(32)25-20(19)15-22(34-25)27(38)36-11-9-35(10-12-36)26-23(40-4)13-18(31)16-33-26/h13-17,34H,5-12H2,1-4H3
InChIKeyZXKJWYXIYZMUEE-UHFFFAOYSA-N
XLogP5.58
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.07
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate (CID 176811220) is tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(Cl)c(F)c3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate?
The InChIKey is ZXKJWYXIYZMUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF2N5O4/c1-29(2,3)41-28(39)37-7-5-17(6-8-37)19-14-21(30)24(32)25-20(19)15-22(34-25)27(38)36-11-9-35(10-12-36)26-23(40-4)13-18(31)16-33-26/h13-17,34H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate has a molecular weight of 590.07 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 176811220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).